ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	6	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.39	Binding ≤ 10μM
KCNA3-1-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3020	0.31	Binding ≤ 10μM
KCNN4-1-E	Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.40	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.29	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.30	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.41	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	103	0.39	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	4790	0.30	Binding ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6540	0.29	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	60	0.40	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	250	0.37	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	5100	0.30	Functional ≤ 10μM
Z80951-2-O	NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other	Other	630	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.31	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.47	13.43	-5.78	0	2	0	18	344.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	13.99	-28.18	1	2	1	19	345.853	4	↓ MOL2 SDF SMILES Flexibase

53147178

Analogs

3861787
3861788

Draw Identity 99% 90% 80% 70%

Popular Name: Puromycin Puromycin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50420-2-O	Trypanosoma Brucei Brucei (cluster #2 Of 7), Other	Other	37	0.31	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	220	0.27	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	230	0.27	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	420	0.26	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL

53147179

Analogs

3861787
3861788

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50420-2-O	Trypanosoma Brucei Brucei (cluster #2 Of 7), Other	Other	37	0.31	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	220	0.27	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	230	0.27	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	420	0.26	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Hi High (pH 8-9.5)	2.58	7.12	-5.27	0	2	0	18	174.247	1	↓ MOL2 SDF SMILES Flexibase

4352598

Analogs

4758337
5275811
5275908
5276646
5276735

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1I3-1-E	Constitutive Androstane Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	0.46	Binding ≤ 10μM
Z80936-2-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other	Other	200	0.47	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	7.69	-2.28	1	1	0	20	274.448	0	↓ MOL2 SDF SMILES Flexibase

4658290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mercaptopurine Mercaptopurine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100081-3-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other	Other	150	0.96	Functional ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	2000	0.80	Functional ≤ 10μM
Z80064-3-O	CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other	Other	1000	0.84	Functional ≤ 10μM
Z80068-2-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #2 Of 5), Other	Other	1000	0.84	Functional ≤ 10μM
Z80125-5-O	DU-145 (Prostate Carcinoma) (cluster #5 Of 9), Other	Other	2000	0.80	Functional ≤ 10μM
Z80193-6-O	L1210 (Lymphocytic Leukemia Cells) (cluster #6 Of 12), Other	Other	24	1.07	Functional ≤ 10μM
Z80224-4-O	MCF7 (Breast Carcinoma Cells) (cluster #4 Of 14), Other	Other	5800	0.73	Functional ≤ 10μM
Z80295-4-O	MT4 (Lymphocytes) (cluster #4 Of 8), Other	Other	100	0.98	Functional ≤ 10μM
Z80936-3-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other	Other	7	1.14	Functional ≤ 10μM
Z81020-5-O	HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other	Other	8000	0.71	Functional ≤ 10μM
Z81247-5-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other	Other	4100	0.75	Functional ≤ 10μM
Z80178-1-O	J774.A1 (Macrophage Cells) (cluster #1 Of 2), Other	Other	3	1.19	ADME/T ≤ 10μM
Z80936-3-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other	Other	7	1.14	ADME/T ≤ 10μM
Z81244-2-O	J774 (Macrophage Cells) (cluster #2 Of 3), Other	Other	3	1.19	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	DL
Ref Reference (pH 7)	-0.39	4.06	-18.68	2	4	0	57	152.182	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.67	-44.86	1	4	-1	54	151.174	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.66	-43.68	1	4	-1	54	151.174	↓ MOL2 SDF SMILES Flexibase

3918087

Analogs

3917708

Draw Identity 99% 90% 80% 70%

Popular Name: Doxorubicin Doxorubicin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.27	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.22	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 2), Other	Other	2600	0.20	Binding ≤ 10μM
Z103196-1-O	22RV1 (cluster #1 Of 2), Other	Other	1300	0.21	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	130	0.25	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	370	0.23	Functional ≤ 10μM
Z103219-1-O	Ca9-22 (cluster #1 Of 1), Other	Other	1300	0.21	Functional ≤ 10μM
Z50347-3-O	Saccharomyces Cerevisiae (cluster #3 Of 3), Other	Other	10000	0.18	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	100	0.25	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	300	0.23	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	20	0.28	Functional ≤ 10μM
Z80017-1-O	A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	6	0.30	Functional ≤ 10μM
Z80018-2-O	A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other	Other	70	0.26	Functional ≤ 10μM
Z80021-3-O	A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other	Other	53	0.26	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	700	0.22	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	310	0.23	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	8	0.29	Functional ≤ 10μM
Z80039-1-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1000	0.22	Functional ≤ 10μM
Z80052-1-O	C8166 (Leukemic T-cells) (cluster #1 Of 3), Other	Other	50	0.26	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	6700	0.19	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	90	0.25	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	50	0.26	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	6000	0.19	Functional ≤ 10μM
Z80092-1-O	CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other	Other	400	0.23	Functional ≤ 10μM
Z80105-2-O	COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	319	0.23	Functional ≤ 10μM
Z80114-1-O	Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other	Other	300	0.23	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	2540	0.20	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	6240	0.19	Functional ≤ 10μM
Z80126-2-O	DuPro (cluster #2 Of 2), Other	Other	1800	0.21	Functional ≤ 10μM
Z80138-1-O	G-361 (Melanoma Cells) (cluster #1 Of 1), Other	Other	90	0.25	Functional ≤ 10μM
Z80145-3-O	H69 (cluster #3 Of 4), Other	Other	870	0.22	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	920	0.22	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	940	0.22	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	4700	0.19	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	9320	0.18	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	92	0.25	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	950	0.22	Functional ≤ 10μM
Z80175-1-O	IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	10	0.29	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	90	0.25	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	430	0.23	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	21	0.28	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	900	0.22	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	200	0.24	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	9700	0.18	Functional ≤ 10μM
Z80214-2-O	M14 (Melanoma Cells) (cluster #2 Of 3), Other	Other	820	0.22	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	80	0.25	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	920	0.22	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6700	0.19	Functional ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	33	0.27	Functional ≤ 10μM
Z80243-1-O	MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	120	0.25	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	7	0.29	Functional ≤ 10μM
Z80254-1-O	MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	10	0.29	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	704	0.22	Functional ≤ 10μM
Z80267-1-O	MKN-1 (cluster #1 Of 1), Other	Other	640	0.22	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	3130	0.20	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	50	0.26	Functional ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	100	0.25	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	50	0.26	Functional ≤ 10μM
Z80322-2-O	NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other	Other	620	0.22	Functional ≤ 10μM
Z80330-1-O	NCI-N87 (cluster #1 Of 1), Other	Other	420	0.23	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	35	0.27	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	17	0.28	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	830	0.22	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	90	0.25	Functional ≤ 10μM
Z80367-1-O	P388/S (cluster #1 Of 1), Other	Other	13	0.28	Functional ≤ 10μM
Z80389-1-O	PC-14 (cluster #1 Of 1), Other	Other	290	0.23	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	680	0.22	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	912	0.22	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	30	0.27	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	560	0.22	Functional ≤ 10μM
Z80441-1-O	RXF 944 (cluster #1 Of 1), Other	Other	60	0.26	Functional ≤ 10μM
Z80466-1-O	SF268 (cluster #1 Of 4), Other	Other	600	0.22	Functional ≤ 10μM
Z80468-1-O	SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	35	0.27	Functional ≤ 10μM
Z80472-1-O	SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other	Other	500	0.23	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	20	0.28	Functional ≤ 10μM
Z80477-1-O	SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other	Other	100	0.25	Functional ≤ 10μM
Z80479-1-O	SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other	Other	1730	0.21	Functional ≤ 10μM
Z80481-1-O	SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other	Other	3092	0.20	Functional ≤ 10μM
Z80482-3-O	SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other	Other	97	0.25	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	600	0.22	Functional ≤ 10μM
Z80490-3-O	SK-MES-1 (cluster #3 Of 4), Other	Other	30	0.27	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	120	0.25	Functional ≤ 10μM
Z80492-1-O	SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	1100	0.21	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	800	0.22	Functional ≤ 10μM
Z80495-1-O	SK-VLB (cluster #1 Of 1), Other	Other	6540	0.19	Functional ≤ 10μM
Z80503-1-O	SNU1 (cluster #1 Of 2), Other	Other	4000	0.19	Functional ≤ 10μM
Z80509-1-O	SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	690	0.22	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	60	0.26	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	640	0.22	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	90	0.25	Functional ≤ 10μM
Z80560-1-O	U-251 (Glioma Cells) (cluster #1 Of 3), Other	Other	90	0.25	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	60	0.26	Functional ≤ 10μM
Z80574-2-O	UMUC3 (cluster #2 Of 2), Other	Other	9	0.29	Functional ≤ 10μM
Z80581-1-O	VA13 (cluster #1 Of 1), Other	Other	400	0.23	Functional ≤ 10μM
Z80581-1-O	VA13 (cluster #1 Of 1), Other	Other	699	0.22	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	5000	0.19	Functional ≤ 10μM
Z80595-1-O	WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other	Other	200	0.24	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	44	0.26	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	9	0.29	Functional ≤ 10μM
Z80640-1-O	786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	3100	0.20	Functional ≤ 10μM
Z80661-1-O	A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	2000	0.20	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	540	0.22	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	970	0.22	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	1000	0.22	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	72	0.26	Functional ≤ 10μM
Z80726-1-O	TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other	Other	76	0.26	Functional ≤ 10μM
Z80730-1-O	C2D Cell Line (cluster #1 Of 1), Other	Other	47	0.26	Functional ≤ 10μM
Z80731-1-O	C2G Cell Line (cluster #1 Of 1), Other	Other	29	0.27	Functional ≤ 10μM
Z80732-1-O	TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other	Other	30	0.27	Functional ≤ 10μM
Z80735-1-O	C38 (Colon Carcinoma) (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	6	0.30	Functional ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	520	0.23	Functional ≤ 10μM
Z80801-2-O	CRL-7065 Cell Line (cluster #2 Of 2), Other	Other	500	0.23	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	368	0.23	Functional ≤ 10μM
Z80846-1-O	F460pv8/eto Cell Line (cluster #1 Of 2), Other	Other	20	0.28	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	50	0.26	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	60	0.26	Functional ≤ 10μM
Z80887-1-O	H2981 Cell Line (cluster #1 Of 1), Other	Other	700	0.22	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	30	0.27	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	27	0.27	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	90	0.25	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	6810	0.19	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	900	0.22	Functional ≤ 10μM
Z80943-1-O	HEL 299 (cluster #1 Of 1), Other	Other	1700	0.21	Functional ≤ 10μM
Z80945-1-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other	Other	59	0.26	Functional ≤ 10μM
Z81005-1-O	HTB-54 Cell Line (cluster #1 Of 1), Other	Other	1100	0.21	Functional ≤ 10μM
Z81006-1-O	Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	620	0.22	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	954	0.22	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	1290	0.21	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	660	0.22	Functional ≤ 10μM
Z81025-1-O	Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other	Other	30	0.27	Functional ≤ 10μM
Z81026-1-O	Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other	Other	70	0.26	Functional ≤ 10μM
Z81028-1-O	Human Melanoma Cell Line (cluster #1 Of 1), Other	Other	280	0.24	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	10	0.29	Functional ≤ 10μM
Z81043-1-O	N592 (cluster #1 Of 2), Other	Other	40	0.27	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	40	0.27	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	90	0.25	Functional ≤ 10μM
Z81101-1-O	KBM-3 Cell Line (cluster #1 Of 1), Other	Other	26	0.27	Functional ≤ 10μM
Z81102-1-O	KBM-3/DOX Cell Line (cluster #1 Of 1), Other	Other	490	0.23	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	600	0.22	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	7010	0.19	Functional ≤ 10μM
Z81133-1-O	L1210 (1565) (cluster #1 Of 1), Other	Other	315	0.23	Functional ≤ 10μM
Z81134-1-O	L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	300	0.23	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	22	0.27	Functional ≤ 10μM
Z81164-1-O	LL Cell Line (cluster #1 Of 2), Other	Other	22	0.27	Functional ≤ 10μM
Z81167-1-O	LLTC Cell Line (cluster #1 Of 1), Other	Other	22	0.27	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	78	0.26	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	42	0.26	Functional ≤ 10μM
Z81201-1-O	HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	4	0.30	Functional ≤ 10μM
Z81211-1-O	LXFL529 Cell Line (cluster #1 Of 1), Other	Other	40	0.27	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	79	0.25	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	960	0.22	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	710	0.22	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	730	0.22	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	70	0.26	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	840	0.22	Functional ≤ 10μM
Z81257-1-O	MEL-AC Cell Line (cluster #1 Of 1), Other	Other	1200	0.21	Functional ≤ 10μM
Z81261-1-O	UACC-375 (cluster #1 Of 1), Other	Other	112	0.25	Functional ≤ 10μM
Z81277-2-O	NCI-N417 (cluster #2 Of 2), Other	Other	230	0.24	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	8	0.29	Functional ≤ 10μM
Z81284-1-O	NCI-H647 (cluster #1 Of 2), Other	Other	1	0.32	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	80	0.25	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	820	0.22	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	2320	0.20	Functional ≤ 10μM
Z81341-1-O	Tumor Cell Lines (cluster #1 Of 1), Other	Other	74	0.26	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	500	0.23	ADME/T ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	100	0.25	ADME/T ≤ 10μM
Z80005-1-O	3T3 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	3700	0.19	ADME/T ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 1), Other	Other	100	0.25	ADME/T ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	600	0.22	ADME/T ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other	Other	60	0.26	ADME/T ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	480	0.23	ADME/T ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other	Other	20	0.28	ADME/T ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other	Other	60	0.26	ADME/T ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	29	0.27	ADME/T ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	33	0.27	ADME/T ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	70	0.26	ADME/T ≤ 10μM
Z80253-2-O	MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other	Other	3400	0.20	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	300	0.23	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.20	ADME/T ≤ 10μM
Z80548-2-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other	Other	8	0.29	ADME/T ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	7400	0.18	ADME/T ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	900	0.22	ADME/T ≤ 10μM
Z80704-1-O	BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other	Other	2700	0.20	ADME/T ≤ 10μM
Z80936-4-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other	Other	64	0.26	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	420	0.23	ADME/T ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other	Other	10	0.29	ADME/T ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other	Other	7	0.29	ADME/T ≤ 10μM
Z81057-5-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other	Other	30	0.27	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	400	0.23	ADME/T ≤ 10μM
Z81331-2-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	178	0.24	ADME/T ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	900	0.22	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	-0.88	-58.15	8	12	1	208	544.533	5	↓ MOL2 SDF SMILES Flexibase

15449300

Analogs

3830631

Draw Identity 99% 90% 80% 70%

Popular Name: DOXORUBICIN DOXORUBICIN

Find On: PubMed — Wikipedia — Google

Vendors

MicroSource Pharmakon
- 01505483
MicroSource US Drugs
- 01505483

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.27	Binding ≤ 10μM
MMP2-2-E	72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.22	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 2), Other	Other	2600	0.20	Binding ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	130	0.25	Functional ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	370	0.23	Functional ≤ 10μM
Z103219-1-O	Ca9-22 (cluster #1 Of 1), Other	Other	1300	0.21	Functional ≤ 10μM
Z50347-3-O	Saccharomyces Cerevisiae (cluster #3 Of 3), Other	Other	10000	0.18	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	100	0.25	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	300	0.23	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	20	0.28	Functional ≤ 10μM
Z80017-1-O	A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	6	0.30	Functional ≤ 10μM
Z80018-2-O	A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other	Other	70	0.26	Functional ≤ 10μM
Z80021-3-O	A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other	Other	53	0.26	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	700	0.22	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	310	0.23	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	8	0.29	Functional ≤ 10μM
Z80039-1-O	BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1000	0.22	Functional ≤ 10μM
Z80052-1-O	C8166 (Leukemic T-cells) (cluster #1 Of 3), Other	Other	50	0.26	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	6700	0.19	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	90	0.25	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	50	0.26	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	6000	0.19	Functional ≤ 10μM
Z80092-1-O	CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other	Other	400	0.23	Functional ≤ 10μM
Z80105-2-O	COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	319	0.23	Functional ≤ 10μM
Z80114-1-O	Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other	Other	300	0.23	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	6240	0.19	Functional ≤ 10μM
Z80126-2-O	DuPro (cluster #2 Of 2), Other	Other	1800	0.21	Functional ≤ 10μM
Z80138-1-O	G-361 (Melanoma Cells) (cluster #1 Of 1), Other	Other	90	0.25	Functional ≤ 10μM
Z80145-3-O	H69 (cluster #3 Of 4), Other	Other	870	0.22	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	920	0.22	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	9320	0.18	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	92	0.25	Functional ≤ 10μM
Z80175-1-O	IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	10	0.29	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	90	0.25	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	21	0.28	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	900	0.22	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	9700	0.18	Functional ≤ 10μM
Z80214-2-O	M14 (Melanoma Cells) (cluster #2 Of 3), Other	Other	820	0.22	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	920	0.22	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6700	0.19	Functional ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	33	0.27	Functional ≤ 10μM
Z80243-1-O	MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	120	0.25	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	7	0.29	Functional ≤ 10μM
Z80254-1-O	MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	10	0.29	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	704	0.22	Functional ≤ 10μM
Z80267-1-O	MKN-1 (cluster #1 Of 1), Other	Other	640	0.22	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	3130	0.20	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	50	0.26	Functional ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	100	0.25	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	50	0.26	Functional ≤ 10μM
Z80322-2-O	NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other	Other	620	0.22	Functional ≤ 10μM
Z80330-1-O	NCI-N87 (cluster #1 Of 1), Other	Other	420	0.23	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	35	0.27	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	830	0.22	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	90	0.25	Functional ≤ 10μM
Z80367-1-O	P388/S (cluster #1 Of 1), Other	Other	13	0.28	Functional ≤ 10μM
Z80389-1-O	PC-14 (cluster #1 Of 1), Other	Other	290	0.23	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	912	0.22	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	30	0.27	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	560	0.22	Functional ≤ 10μM
Z80441-1-O	RXF 944 (cluster #1 Of 1), Other	Other	60	0.26	Functional ≤ 10μM
Z80466-1-O	SF268 (cluster #1 Of 4), Other	Other	600	0.22	Functional ≤ 10μM
Z80468-1-O	SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	35	0.27	Functional ≤ 10μM
Z80472-1-O	SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other	Other	500	0.23	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	20	0.28	Functional ≤ 10μM
Z80477-1-O	SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other	Other	100	0.25	Functional ≤ 10μM
Z80479-1-O	SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other	Other	1730	0.21	Functional ≤ 10μM
Z80481-1-O	SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other	Other	3092	0.20	Functional ≤ 10μM
Z80482-3-O	SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other	Other	97	0.25	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	600	0.22	Functional ≤ 10μM
Z80490-3-O	SK-MES-1 (cluster #3 Of 4), Other	Other	30	0.27	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	120	0.25	Functional ≤ 10μM
Z80492-1-O	SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	1100	0.21	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	800	0.22	Functional ≤ 10μM
Z80495-1-O	SK-VLB (cluster #1 Of 1), Other	Other	6540	0.19	Functional ≤ 10μM
Z80503-1-O	SNU1 (cluster #1 Of 2), Other	Other	4000	0.19	Functional ≤ 10μM
Z80509-1-O	SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other	Other	690	0.22	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	60	0.26	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	640	0.22	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	90	0.25	Functional ≤ 10μM
Z80560-1-O	U-251 (Glioma Cells) (cluster #1 Of 3), Other	Other	90	0.25	Functional ≤ 10μM
Z80563-1-O	U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z80565-1-O	U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other	Other	60	0.26	Functional ≤ 10μM
Z80574-2-O	UMUC3 (cluster #2 Of 2), Other	Other	9	0.29	Functional ≤ 10μM
Z80581-1-O	VA13 (cluster #1 Of 1), Other	Other	699	0.22	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	5000	0.19	Functional ≤ 10μM
Z80595-1-O	WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other	Other	200	0.24	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	44	0.26	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	9	0.29	Functional ≤ 10μM
Z80661-1-O	A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	2000	0.20	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	970	0.22	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	1000	0.22	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	72	0.26	Functional ≤ 10μM
Z80726-1-O	TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other	Other	76	0.26	Functional ≤ 10μM
Z80730-1-O	C2D Cell Line (cluster #1 Of 1), Other	Other	47	0.26	Functional ≤ 10μM
Z80731-1-O	C2G Cell Line (cluster #1 Of 1), Other	Other	29	0.27	Functional ≤ 10μM
Z80732-1-O	TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other	Other	30	0.27	Functional ≤ 10μM
Z80735-1-O	C38 (Colon Carcinoma) (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	6	0.30	Functional ≤ 10μM
Z80784-1-O	Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other	Other	520	0.23	Functional ≤ 10μM
Z80801-2-O	CRL-7065 Cell Line (cluster #2 Of 2), Other	Other	500	0.23	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	368	0.23	Functional ≤ 10μM
Z80846-1-O	F460pv8/eto Cell Line (cluster #1 Of 2), Other	Other	20	0.28	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	50	0.26	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	60	0.26	Functional ≤ 10μM
Z80887-1-O	H2981 Cell Line (cluster #1 Of 1), Other	Other	700	0.22	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	30	0.27	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	27	0.27	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	90	0.25	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	900	0.22	Functional ≤ 10μM
Z80943-1-O	HEL 299 (cluster #1 Of 1), Other	Other	1700	0.21	Functional ≤ 10μM
Z80945-1-O	HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other	Other	59	0.26	Functional ≤ 10μM
Z81005-1-O	HTB-54 Cell Line (cluster #1 Of 1), Other	Other	1100	0.21	Functional ≤ 10μM
Z81006-1-O	Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other	Other	10	0.29	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	620	0.22	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	954	0.22	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	660	0.22	Functional ≤ 10μM
Z81025-1-O	Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other	Other	30	0.27	Functional ≤ 10μM
Z81026-1-O	Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other	Other	70	0.26	Functional ≤ 10μM
Z81028-1-O	Human Melanoma Cell Line (cluster #1 Of 1), Other	Other	280	0.24	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	10	0.29	Functional ≤ 10μM
Z81043-1-O	N592 (cluster #1 Of 2), Other	Other	40	0.27	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	40	0.27	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	90	0.25	Functional ≤ 10μM
Z81101-1-O	KBM-3 Cell Line (cluster #1 Of 1), Other	Other	26	0.27	Functional ≤ 10μM
Z81102-1-O	KBM-3/DOX Cell Line (cluster #1 Of 1), Other	Other	490	0.23	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	7010	0.19	Functional ≤ 10μM
Z81133-1-O	L1210 (1565) (cluster #1 Of 1), Other	Other	315	0.23	Functional ≤ 10μM
Z81134-1-O	L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	300	0.23	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	22	0.27	Functional ≤ 10μM
Z81164-1-O	LL Cell Line (cluster #1 Of 2), Other	Other	22	0.27	Functional ≤ 10μM
Z81167-1-O	LLTC Cell Line (cluster #1 Of 1), Other	Other	22	0.27	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	78	0.26	Functional ≤ 10μM
Z81184-1-O	LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other	Other	42	0.26	Functional ≤ 10μM
Z81201-1-O	HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	4	0.30	Functional ≤ 10μM
Z81211-1-O	LXFL529 Cell Line (cluster #1 Of 1), Other	Other	40	0.27	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	79	0.25	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	960	0.22	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	730	0.22	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	70	0.26	Functional ≤ 10μM
Z81257-1-O	MEL-AC Cell Line (cluster #1 Of 1), Other	Other	1200	0.21	Functional ≤ 10μM
Z81261-1-O	UACC-375 (cluster #1 Of 1), Other	Other	112	0.25	Functional ≤ 10μM
Z81277-2-O	NCI-N417 (cluster #2 Of 2), Other	Other	230	0.24	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	8	0.29	Functional ≤ 10μM
Z81284-1-O	NCI-H647 (cluster #1 Of 2), Other	Other	1	0.32	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	80	0.25	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	820	0.22	Functional ≤ 10μM
Z81341-1-O	Tumor Cell Lines (cluster #1 Of 1), Other	Other	74	0.26	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	500	0.23	ADME/T ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	100	0.25	ADME/T ≤ 10μM
Z80005-1-O	3T3 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	3700	0.19	ADME/T ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 1), Other	Other	100	0.25	ADME/T ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	600	0.22	ADME/T ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other	Other	60	0.26	ADME/T ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	480	0.23	ADME/T ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other	Other	20	0.28	ADME/T ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other	Other	60	0.26	ADME/T ≤ 10μM
Z80193-3-O	L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	29	0.27	ADME/T ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	33	0.27	ADME/T ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	70	0.26	ADME/T ≤ 10μM
Z80253-2-O	MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other	Other	3400	0.20	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	300	0.23	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.20	ADME/T ≤ 10μM
Z80548-2-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other	Other	8	0.29	ADME/T ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	7400	0.18	ADME/T ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	900	0.22	ADME/T ≤ 10μM
Z80704-1-O	BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other	Other	2700	0.20	ADME/T ≤ 10μM
Z80936-4-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other	Other	64	0.26	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	420	0.23	ADME/T ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other	Other	10	0.29	ADME/T ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other	Other	7	0.29	ADME/T ≤ 10μM
Z81057-5-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other	Other	30	0.27	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	400	0.23	ADME/T ≤ 10μM
Z81331-2-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	178	0.24	ADME/T ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	900	0.22	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	-0.9	-63.19	8	12	1	208	544.533	5	↓ MOL2 SDF SMILES Flexibase

8214489

Analogs

14096305

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Popular Name: Artesunate Artesunate

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102013-1-O	Plasmodium Malariae (cluster #1 Of 2), Other	Other	3	0.44	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	8	0.42	Functional ≤ 10μM
Z102116-2-O	Toxoplasma Gondii RH (cluster #2 Of 2), Other	Other	213	0.35	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	8	0.42	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	3	0.44	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1800	0.30	Functional ≤ 10μM
Z80672-1-O	ADR5000 Cell Line (cluster #1 Of 1), Other	Other	1200	0.31	Functional ≤ 10μM
Z81338-3-O	T-cells (cluster #3 Of 3), Other	Other	4580	0.28	Functional ≤ 10μM
Z80936-2-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other	Other	2900	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	-1.53	-50.29	0	8	-1	103	383.417	5	↓ MOL2 SDF SMILES Flexibase

14096305

Analogs

8214489

Draw Identity 99% 90% 80% 70%

Popular Name: ARTESUNATE ARTESUNATE

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102013-1-O	Plasmodium Malariae (cluster #1 Of 2), Other	Other	3	0.44	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	8	0.42	Functional ≤ 10μM
Z102116-2-O	Toxoplasma Gondii RH (cluster #2 Of 2), Other	Other	213	0.35	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	8	0.42	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	3	0.44	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1800	0.30	Functional ≤ 10μM
Z80672-1-O	ADR5000 Cell Line (cluster #1 Of 1), Other	Other	1200	0.31	Functional ≤ 10μM
Z81338-3-O	T-cells (cluster #3 Of 3), Other	Other	4580	0.28	Functional ≤ 10μM
Z80936-2-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other	Other	2900	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	7.73	-53.19	0	8	-1	103	383.417	5	↓ MOL2 SDF SMILES Flexibase

40846490

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	2800	0.24	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	11.53	-14.44	3	8	0	101	431.544	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.27	11.78	-31.06	4	8	1	102	432.552	9	↓ MOL2 SDF SMILES Flexibase

34285231

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Ambinter
- Amb6600464

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2-5-E	Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic	Eukaryotes	40	0.40	Binding ≤ 10μM
CDK5-1-E	Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.39	Binding ≤ 10μM
CDK7-1-E	Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.34	Binding ≤ 10μM
CDK9-1-E	Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	43	0.40	Binding ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	7600	0.28	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	11.02	-8.91	3	7	0	87	354.458	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	11.51	-24.58	4	7	1	89	355.466	8	↓ MOL2 SDF SMILES Flexibase

40939756

Analogs

34451614

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80936-4-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other	Other	3000	0.41	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	9.65	-9.28	0	2	0	26	254.329	6	↓ MOL2 SDF SMILES Flexibase

1751810

Analogs

34234746
36984704
40213

Draw Identity 99% 90% 80% 70%

Popular Name: TCPOBOP TCPOBOP

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And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80936-4-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other	Other	50	0.43	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.56	7.22	-4.85	0	4	0	44	402.064	4	↓ MOL2 SDF SMILES Flexibase

16052807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CR-8 CR-8

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	560	0.27	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	11.33	-14.65	3	8	0	101	431.544	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.54	-39.57	4	8	1	102	432.552	9	↓ MOL2 SDF SMILES Flexibase

3812897

Analogs

3977992
3977993
3977994
5275870
11592748

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And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
ADO-2-E	Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic	Eukaryotes	570	0.40	ADME/T ≤ 10μM
CP2B6-2-E	Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.38	ADME/T ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.35	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	5.85	-5.9	2	2	0	40	296.41	0	↓ MOL2 SDF SMILES Flexibase

1530689

Analogs

1530690
1849472
8602413
13319948
44699472

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And 43 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.40	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	3900	0.27	Binding ≤ 10μM
KCNH2-2-E	HERG (cluster #2 Of 5), Eukaryotic	Eukaryotes	1585	0.29	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.35	Binding ≤ 10μM
O77823-1-E	Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	6750	0.26	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
Q8AWE3-1-E	Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.27	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	35	0.37	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	904	0.30	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	904	0.30	Functional ≤ 10μM
CP2B6-2-E	Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.30	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	200	0.33	ADME/T ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	1500	0.29	Binding ≤ 10μM
Z100267-1-O	Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other	Other	12	0.40	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.26	Functional ≤ 10μM
Z80132-2-O	EL4 (Thymoma Cells) (cluster #2 Of 2), Other	Other	535	0.31	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	904	0.30	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.28	Functional ≤ 10μM
Z80231-2-O	MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	7200	0.26	Functional ≤ 10μM
Z80296-1-O	MVLN (cluster #1 Of 1), Other	Other	300	0.33	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	1000	0.30	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	420	0.32	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	50	0.37	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	9860	0.25	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	10000	0.25	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.06	15.81	-35.9	1	2	1	14	372.532	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.06	13.36	-4.97	0	2	0	12	371.524	8	↓ MOL2 SDF SMILES Flexibase

3916310

Analogs

11680739

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTGR1-1-E	NADP-dependent Leukotriene B4 12-hydroxydehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	55	0.56	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	73	0.56	Functional ≤ 10μM
Z80936-2-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other	Other	55	0.56	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	2.58	-12.18	2	3	0	58	246.306	1	↓ MOL2 SDF SMILES Flexibase

34858628

Analogs

13361676

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	70	0.33	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	800	0.28	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	10000	0.23	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	10000	0.23	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	50	0.34	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other	Other	50	0.34	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.85	11.85	-12.99	1	6	0	66	401.466	6	↓ MOL2 SDF SMILES Flexibase

8767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NN 414 NN 414

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCC8-1-E	Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	450	0.52	Binding ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic	Eukaryotes	450	0.52	Binding ≤ 10μM
ABCC8-1-E	Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.55	Functional ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.55	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	210	0.55	Functional ≤ 10μM
Z80047-1-O	Beta-TC3 (Insulinoma Cells) (cluster #1 Of 1), Other	Other	500	0.52	Functional ≤ 10μM
Z80700-1-O	Beta-TC6 (Pancreatic Insulinoma Cells) (cluster #1 Of 1), Other	Other	250	0.54	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	190	0.55	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	3.95	-16.41	2	5	0	71	291.785	2	↓ MOL2 SDF SMILES Flexibase

3814434

Analogs

4095791
12501465

Draw Identity 99% 90% 80% 70%

Popular Name: staurosporine staurosporine

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AAK1-1-E	Adaptor-associated Kinase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
AAPK1-1-E	AMP-activated Protein Kinase, Alpha-1 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
AAPK2-1-E	AMP-activated Protein Kinase, Alpha-2 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.32	Binding ≤ 10μM
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	91	0.28	Binding ≤ 10μM
ABL2-1-E	Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.27	Binding ≤ 10μM
ACK1-1-E	Tyrosine Kinase Non-receptor Protein 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.31	Binding ≤ 10μM
ACV1B-1-E	Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.25	Binding ≤ 10μM
ACVR1-1-E	Activin Receptor Type-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.25	Binding ≤ 10μM
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
AKT2-2-E	Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
ALK-1-E	ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.30	Binding ≤ 10μM
ANKK1-1-E	Ankyrin Repeat And Protein Kinase Domain-containing Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	270	0.26	Binding ≤ 10μM
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	22	0.31	Binding ≤ 10μM
AURKB-1-E	Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.31	Binding ≤ 10μM
AURKC-1-E	Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.31	Binding ≤ 10μM
AVR2B-1-E	Activin Receptor Type-2B (cluster #1 Of 1), Eukaryotic	Eukaryotes	4600	0.21	Binding ≤ 10μM
BLK-1-E	Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.31	Binding ≤ 10μM
BMP2K-1-E	BMP-2-inducible Protein Kinase (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
BMR1A-1-E	Bone Morphogenetic Protein Receptor Type-1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3700	0.22	Binding ≤ 10μM
BMX-1-E	Tyrosine-protein Kinase BMX (cluster #1 Of 1), Eukaryotic	Eukaryotes	410	0.26	Binding ≤ 10μM
BRSK1-1-E	BR Serine/threonine-protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.30	Binding ≤ 10μM
BRSK2-1-E	BR Serine/threonine-protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
BTK-1-E	Tyrosine-protein Kinase BTK (cluster #1 Of 1), Eukaryotic	Eukaryotes	710	0.25	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
CCNE1-1-E	G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM
CCNE2-1-E	G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
CDK14-1-E	Serine/threonine-protein Kinase PFTAIRE-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.27	Binding ≤ 10μM
CDK16-1-E	Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.30	Binding ≤ 10μM
CDK17-1-E	Serine/threonine-protein Kinase PCTAIRE-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.28	Binding ≤ 10μM
CDK18-1-E	Serine/threonine-protein Kinase PCTAIRE-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	270	0.26	Binding ≤ 10μM
CDK19-1-E	Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.27	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
CDK3-1-E	Cyclin-dependent Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
CDK4-2-E	Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	18	0.31	Binding ≤ 10μM
CDK5-1-E	Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	89	0.28	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	116	0.28	Binding ≤ 10μM
CDK7-1-E	Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.29	Binding ≤ 10μM
CDK8-1-E	Cell Division Protein Kinase 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	510	0.25	Binding ≤ 10μM
CDK9-1-E	Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.32	Binding ≤ 10μM
CHK2-1-E	Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
CLK1-2-E	Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	32	0.30	Binding ≤ 10μM
CLK2-1-E	Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
CLK3-1-E	Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	910	0.24	Binding ≤ 10μM
CLK4-1-E	Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.32	Binding ≤ 10μM
CSF1R-1-E	Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.32	Binding ≤ 10μM
CSK-1-E	Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.25	Binding ≤ 10μM
CSK21-1-E	Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	7620	0.20	Binding ≤ 10μM
CSK22-1-E	Casein Kinase II Alpha (prime) (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
CSK2B-1-E	Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.21	Binding ≤ 10μM
CTRO-1-E	Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	340	0.26	Binding ≤ 10μM
DAPK1-1-E	Death-associated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
DAPK2-1-E	Death-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
DAPK3-1-E	Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.23	Binding ≤ 10μM
DCLK1-1-E	Serine/threonine-protein Kinase DCLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.28	Binding ≤ 10μM
DCLK2-1-E	Serine/threonine-protein Kinase DCLK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	73	0.29	Binding ≤ 10μM
DCLK3-1-E	Serine/threonine-protein Kinase DCLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.31	Binding ≤ 10μM
DDR1-1-E	Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.31	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.30	Binding ≤ 10μM
DMPK-1-E	Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
DYR1B-1-E	Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.30	Binding ≤ 10μM
E2AK2-1-E	Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.28	Binding ≤ 10μM
E2AK2-1-E	Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	360	0.26	Binding ≤ 10μM
E2AK4-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.31	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	96	0.28	Binding ≤ 10μM
EPHA1-1-E	Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.26	Binding ≤ 10μM
EPHA2-1-E	Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	870	0.24	Binding ≤ 10μM
EPHA3-1-E	Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	55	0.29	Binding ≤ 10μM
EPHA4-1-E	Ephrin Type-A Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	710	0.25	Binding ≤ 10μM
EPHA5-1-E	Ephrin Type-A Receptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	95	0.28	Binding ≤ 10μM
EPHA6-1-E	Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	290	0.26	Binding ≤ 10μM
EPHA7-1-E	Ephrin Type-A Receptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	690	0.25	Binding ≤ 10μM
EPHA8-1-E	Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.26	Binding ≤ 10μM
EPHB1-1-E	Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	590	0.25	Binding ≤ 10μM
EPHB2-1-E	Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.23	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	233	0.27	Binding ≤ 10μM
ERBB4-1-E	Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	282	0.26	Binding ≤ 10μM
FAK1-1-E	Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	68	0.29	Binding ≤ 10μM
FAK2-1-E	Protein-tyrosine Kinase 2-beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
FER-1-E	Tyrosine-protein Kinase FER (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.30	Binding ≤ 10μM
FES-1-E	Tyrosine-protein Kinase FES (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.31	Binding ≤ 10μM
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	0.28	Binding ≤ 10μM
FGFR2-1-E	Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.26	Binding ≤ 10μM
FGFR3-1-E	Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	88	0.28	Binding ≤ 10μM
FGFR4-1-E	Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.26	Binding ≤ 10μM
FGR-1-E	Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.30	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
FRK-1-E	Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.29	Binding ≤ 10μM
FYN-1-E	Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic	Eukaryotes	83	0.28	Binding ≤ 10μM
GAK-1-E	Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic	Eukaryotes	68	0.29	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	140	0.27	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	89	0.28	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM
HIPK1-1-E	Homeodomain-interacting Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2639	0.22	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.30	Binding ≤ 10μM
IKKA-2-E	Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	39	0.30	Binding ≤ 10μM
IKKB-1-E	Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	771	0.24	Binding ≤ 10μM
IKKE-1-E	Inhibitor Of Nuclear Factor Kappa B Kinase Epsilon Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
INSR-1-E	Insulin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.27	Binding ≤ 10μM
INSRR-1-E	Insulin Receptor-related Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.28	Binding ≤ 10μM
IRAK3-1-E	Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.32	Binding ≤ 10μM
IRAK4-1-E	Interleukin-1 Receptor-associated Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.30	Binding ≤ 10μM
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.31	Binding ≤ 10μM
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
JAK3-1-E	Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
KAP2-1-E	CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.28	Binding ≤ 10μM
KAPCA-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	27	0.30	Binding ≤ 10μM
KAPCB-1-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
KAPCG-1-E	CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.28	Binding ≤ 10μM
KC1A-1-E	Casein Kinase I Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
KC1AL-1-E	Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	0.26	Binding ≤ 10μM
KC1D-1-E	Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
KC1E-1-E	Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
KC1G1-1-E	Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.23	Binding ≤ 10μM
KC1G2-1-E	Casein Kinase I Gamma 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	780	0.24	Binding ≤ 10μM
KCC1A-1-E	CaM Kinase I Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
KCC1D-1-E	CaM Kinase I Delta (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
KCC1G-1-E	CaM Kinase I Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.29	Binding ≤ 10μM
KCC2A-1-E	CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
KCC2B-1-E	CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
KCC2D-1-E	CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
KCC2G-1-E	CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
KCC4-1-E	CaM Kinase IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	41	0.30	Binding ≤ 10μM
KGP1-1-E	CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.30	Binding ≤ 10μM
KGP2-1-E	CGMP-dependent Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.31	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.32	Binding ≤ 10μM
KKCC1-1-E	CaM-kinase Kinase Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
KKCC2-1-E	CaM-kinase Kinase Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
KPB1-1-E	Phosphorylase Kinase Alpha M Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
KPB2-1-E	Phosphorylase Kinase Alpha L Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
KPBB-1-E	Phosphorylase Kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
KPCA-1-E	Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
KPCB-1-E	Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
KPCD-1-E	Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
KPCD1-1-E	Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
KPCD2-1-E	Serine/threonine-protein Kinase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	72	0.29	Binding ≤ 10μM
KPCD3-1-E	Protein Kinase C Nu (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
KPCE-1-E	Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
KPCG-1-E	Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
KPCI-1-E	Protein Kinase C Iota (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
KPCL-2-E	Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
KPCT-1-E	Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
KPCZ-1-E	Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
KS6A1-1-E	Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
KS6A2-1-E	Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
KS6A3-1-E	Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	69	0.29	Binding ≤ 10μM
KS6A4-1-E	Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
KS6A5-1-E	Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	890	0.24	Binding ≤ 10μM
KS6A6-1-E	Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
KS6B1-1-E	Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
KS6B2-1-E	Ribosomal Protein S6 Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
LATS1-1-E	Serine/threonine-protein Kinase LATS1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.30	Binding ≤ 10μM
LATS2-1-E	Serine/threonine-protein Kinase LATS2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.31	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
LIMK1-1-E	LIM Domain Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	690	0.25	Binding ≤ 10μM
LIMK2-1-E	LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9200	0.20	Binding ≤ 10μM
LTK-1-E	Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.30	Binding ≤ 10μM
LYN-1-E	Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
M3K10-1-E	Mitogen-activated Protein Kinase Kinase Kinase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.29	Binding ≤ 10μM
M3K11-1-E	Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM
M3K14-1-E	Mitogen-activated Protein Kinase Kinase Kinase 14 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	0.23	Binding ≤ 10μM
M3K4-1-E	Mitogen-activated Protein Kinase Kinase Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.23	Binding ≤ 10μM
M3K5-1-E	Mitogen-activated Protein Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.30	Binding ≤ 10μM
M3K7-1-E	Mitogen-activated Protein Kinase Kinase Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.30	Binding ≤ 10μM
M3K9-1-E	Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.32	Binding ≤ 10μM
M4K1-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
M4K3-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
M4K4-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.30	Binding ≤ 10μM
M4K5-1-E	Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.30	Binding ≤ 10μM
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	880	0.24	Binding ≤ 10μM
MARK1-1-E	Serine/threonine-protein Kinase MARK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
MARK2-1-E	MAP/microtubule Affinity-regulating Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
MARK3-1-E	Serine/threonine-protein Kinase C-TAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
MARK4-1-E	MAP/microtubule Affinity-regulating Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
MELK-1-E	Maternal Embryonic Leucine Zipper Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	33	0.30	Binding ≤ 10μM
MERTK-1-E	Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.27	Binding ≤ 10μM
MINK1-1-E	Misshapen-like Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7300	0.21	Binding ≤ 10μM
MK03-1-E	MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8400	0.20	Binding ≤ 10μM
MK07-1-E	Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.23	Binding ≤ 10μM
MK08-1-E	Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic	Eukaryotes	520	0.25	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.24	Binding ≤ 10μM
MK10-1-E	C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	340	0.26	Binding ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.24	Binding ≤ 10μM
MK12-1-E	MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	92	0.28	Binding ≤ 10μM
MK13-1-E	MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.24	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.24	Binding ≤ 10μM
MK15-1-E	Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.30	Binding ≤ 10μM
MKNK1-1-E	MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.27	Binding ≤ 10μM
MKNK2-1-E	MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	22	0.31	Binding ≤ 10μM
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	670	0.25	Binding ≤ 10μM
MP2K2-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.30	Binding ≤ 10μM
MP2K3-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.33	Binding ≤ 10μM
MP2K4-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.29	Binding ≤ 10μM
MP2K6-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
MRCKA-1-E	Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	57	0.29	Binding ≤ 10μM
MRCKB-1-E	Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.30	Binding ≤ 10μM
MRCKG-1-E	Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.30	Binding ≤ 10μM
MST4-1-E	Serine/threonine-protein Kinase MST4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.27	Binding ≤ 10μM
MUSK-1-E	Muscle, Skeletal Receptor Tyrosine Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	86	0.28	Binding ≤ 10μM
MYLK-1-E	Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
MYLK2-1-E	Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	61	0.29	Binding ≤ 10μM
MYLK4-1-E	Myosin Light Chain Kinase Family Member 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	470	0.25	Binding ≤ 10μM
MYO3A-1-E	Myosin IIIA (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.25	Binding ≤ 10μM
MYO3B-1-E	Myosin-IIIB (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.26	Binding ≤ 10μM
NEK1-1-E	Serine/threonine-protein Kinase Nek1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	0.24	Binding ≤ 10μM
NEK2-1-E	Serine/threonine-protein Kinase NEK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	750	0.24	Binding ≤ 10μM
NEK5-1-E	Serine/threonine-protein Kinase Nek5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	810	0.24	Binding ≤ 10μM
NEK7-1-E	Serine/threonine-protein Kinase NEK7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.21	Binding ≤ 10μM
NEK9-1-E	Serine/threonine-protein Kinase NEK9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6700	0.21	Binding ≤ 10μM
NLK-1-E	Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.27	Binding ≤ 10μM
NTRK1-1-E	Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
NTRK2-1-E	Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
NTRK3-1-E	NT-3 Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.31	Binding ≤ 10μM
NUAK1-1-E	NUAK Family SNF1-like Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.34	Binding ≤ 10μM
NUAK2-1-E	NUAK Family SNF1-like Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
P90584-2-E	Protein Kinase Pfmrk (cluster #2 Of 2), Eukaryotic	Eukaryotes	4000	0.22	Binding ≤ 10μM
PAK1-1-E	Serine/threonine-protein Kinase PAK 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
PAK2-1-E	Serine/threonine-protein Kinase PAK 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PAK3-1-E	Serine/threonine-protein Kinase PAK 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
PAK4-1-E	Serine/threonine-protein Kinase PAK 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
PAK6-1-E	Serine/threonine-protein Kinase PAK6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
PAK7-1-E	Serine/threonine-protein Kinase PAK7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PDPK1-1-E	3-phosphoinositide Dependent Protein Kinase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PHKG1-1-E	Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PHKG2-1-E	Phosphorylase Kinase Gamma Subunit 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PI42B-1-E	Phosphatidylinositol-5-phosphate 4-kinase Type-2 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.28	Binding ≤ 10μM
PI51A-1-E	Phosphatidylinositol-4-phosphate 5-kinase Type-1 Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.29	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM
PIM2-1-E	Serine/threonine-protein Kinase PIM2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
PIM3-1-E	Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
PKN1-1-E	Protein Kinase N1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
PKN2-1-E	Protein Kinase N2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.27	Binding ≤ 10μM
PLK2-1-E	Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	197	0.27	Binding ≤ 10μM
PLK3-1-E	Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	910	0.24	Binding ≤ 10μM
PLK4-1-E	Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
PRKX-1-E	Serine/threonine-protein Kinase PRKX (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.32	Binding ≤ 10μM
PTK6-1-E	Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	0.23	Binding ≤ 10μM
Q95J97-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.28	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.30	Binding ≤ 10μM
RIOK1-1-E	Serine/threonine-protein Kinase RIO1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.28	Binding ≤ 10μM
RIOK3-1-E	Serine/threonine-protein Kinase RIO3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	76	0.28	Binding ≤ 10μM
RIPK2-1-E	Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5200	0.21	Binding ≤ 10μM
ROCK1-1-E	Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
ROS1-1-E	Proto-oncogene Tyrosine-protein Kinase ROS (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.30	Binding ≤ 10μM
SIK1-1-E	Serine/threonine-protein Kinase SIK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
SIK2-1-E	Serine/threonine-protein Kinase SIK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
SLK-1-E	Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	86	0.28	Binding ≤ 10μM
SRMS-1-E	Tyrosine-protein Kinase Srms (cluster #1 Of 1), Eukaryotic	Eukaryotes	740	0.25	Binding ≤ 10μM
SRPK1-1-E	Serine/threonine-protein Kinase SRPK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
SRPK2-1-E	Serine/threonine-protein Kinase SRPK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	67	0.29	Binding ≤ 10μM
ST17A-1-E	Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.31	Binding ≤ 10μM
ST17B-1-E	Serine/threonine-protein Kinase 17B (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.30	Binding ≤ 10μM
ST32B-1-E	Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic	Eukaryotes	98	0.28	Binding ≤ 10μM
ST32C-1-E	Serine/threonine-protein Kinase 32C (cluster #1 Of 1), Eukaryotic	Eukaryotes	310	0.26	Binding ≤ 10μM
ST38L-1-E	Serine/threonine-protein Kinase 38-like (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	0.28	Binding ≤ 10μM
STK10-1-E	Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
STK11-1-E	Serine/threonine-protein Kinase 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	61	0.29	Binding ≤ 10μM
STK16-1-E	Serine/threonine-protein Kinase 16 (cluster #1 Of 1), Eukaryotic	Eukaryotes	270	0.26	Binding ≤ 10μM
STK24-1-E	Serine/threonine-protein Kinase 24 (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.28	Binding ≤ 10μM
STK25-1-E	Serine/threonine-protein Kinase 25 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.28	Binding ≤ 10μM
STK3-1-E	Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
STK33-1-E	Serine/threonine-protein Kinase 33 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
STK36-1-E	Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6700	0.21	Binding ≤ 10μM
STK4-1-E	Serine/threonine-protein Kinase MST1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SYK-1-E	Lysyl-tRNA Synthetase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.32	Binding ≤ 10μM
TAB1-1-E	Mitogen-activated Protein Kinase Kinase Kinase 7-interacting Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.30	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	770	0.24	Binding ≤ 10μM
TEC-1-E	Tyrosine-protein Kinase TEC (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.24	Binding ≤ 10μM
TESK1-1-E	Dual Specificity Testis-specific Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	320	0.26	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.23	Binding ≤ 10μM
TIE1-1-E	Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	65	0.29	Binding ≤ 10μM
TIE2-1-E	Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	52	0.29	Binding ≤ 10μM
TLK1-1-E	Serine/threonine-protein Kinase Tousled-like 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.30	Binding ≤ 10μM
TLK2-1-E	Serine/threonine-protein Kinase Tousled-like 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.31	Binding ≤ 10μM
TNI3K-1-E	Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.24	Binding ≤ 10μM
TNIK-1-E	TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.33	Binding ≤ 10μM
TNK1-1-E	Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
TSSK1-1-E	Testis-specific Serine/threonine-protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.30	Binding ≤ 10μM
TTK-1-E	Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic	Eukaryotes	61	0.29	Binding ≤ 10μM
TXK-1-E	Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.27	Binding ≤ 10μM
TYK2-1-E	Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	56	0.29	Binding ≤ 10μM
TYRO3-1-E	Tyrosine-protein Kinase Receptor TYRO3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	49	0.29	Binding ≤ 10μM
UFO-1-E	Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.33	Binding ≤ 10μM
ULK3-1-E	Serine/threonine-protein Kinase ULK3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	14	0.31	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	88	0.28	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.31	Binding ≤ 10μM
WEE1-1-E	Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.23	Binding ≤ 10μM
YES-1-E	Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.29	Binding ≤ 10μM
ZAP70-1-E	Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic	Eukaryotes	53	0.29	Binding ≤ 10μM
AKT1-1-E	Serine/threonine-protein Kinase AKT (cluster #1 Of 1), Eukaryotic	Eukaryotes	460	0.25	Functional ≤ 10μM
KPCB-1-E	Protein Kinase C Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.28	Functional ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	10	0.32	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	59	0.29	Binding ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	16	0.31	Functional ≤ 10μM
Z100201-1-O	Splenocytes (Spleen Cells) (cluster #1 Of 1), Other	Other	400	0.26	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	190	0.27	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	7500	0.20	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	9	0.32	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	3	0.34	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	50	0.29	Functional ≤ 10μM
Z80800-1-O	MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	370	0.26	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	6	0.33	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	77	0.28	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	4	0.34	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	71	0.29	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	0	0.00	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	8.49	-39.52	3	7	1	74	467.549	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.85	-16.32	2	7	0	69	466.541	2	↓ MOL2 SDF SMILES Flexibase

66252429

Analogs

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Vendors

Chembo Pharma
- KB-274929

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80214-1-O	M14 (Melanoma Cells) (cluster #1 Of 3), Other	Other	2400	0.24	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	2040	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	7.11	-19.04	1	9	0	97	469.519	5	↓ MOL2 SDF SMILES Flexibase

22055316

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNQ2-1-E	Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.36	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	60	0.36	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	9.59	-15.09	1	4	0	42	380.463	6	↓ MOL2 SDF SMILES Flexibase

3975668

Analogs

28564671

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Popular Name: NPS-2143 NPS-2143

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	0.26	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.36	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3000	0.27	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	200	0.32	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.32	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	530	0.30	Functional ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	45	0.35	ADME/T ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	80	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.27	-0.48	-57.12	3	4	1	69	409.937	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.44	-94.67	7	7	2	113	432.572	5	↓ MOL2 SDF SMILES Flexibase

8636687

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80700-1-O	Beta-TC6 (Pancreatic Insulinoma Cells) (cluster #1 Of 1), Other	Other	820	0.27	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	1300	0.27	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	5.34	-18.27	3	10	0	154	443.437	7	↓ MOL2 SDF SMILES Flexibase

34801833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SR-973 SR-973

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Vendors

Chembo Pharma
- KB-75803

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA17-1-E	ADAM17 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.31	Binding ≤ 10μM
MMP1-2-E	Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	21	0.28	Binding ≤ 10μM
MMP10-1-E	Matrix Metalloproteinase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.25	Binding ≤ 10μM
MMP13-1-E	Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.29	Binding ≤ 10μM
MMP14-1-E	Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.22	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.30	Binding ≤ 10μM
MMP7-1-E	Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	660	0.23	Binding ≤ 10μM
MMP9-2-E	Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.31	Binding ≤ 10μM
A4-1-E	Beta Amyloid A4 Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.25	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	200	0.25	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	500	0.23	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.41	12.04	-28.44	3	8	0	108	523.674	12	↓ MOL2 SDF SMILES Flexibase

4782861

Analogs

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Vendors

NCI Plated 2007
- 127730

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-2-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	410	0.26	Binding ≤ 10μM
DHI2-1-E	11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3950	0.22	Binding ≤ 10μM
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2090	0.23	Functional ≤ 10μM
Z80936-2-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other	Other	2090	0.23	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	4.91	-53.26	0	6	-1	100	485.641	6	↓ MOL2 SDF SMILES Flexibase

4663163

Analogs

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80169-1-O	Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other	Other	9900	0.29	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	9800	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	0.98	-12.61	1	5	0	72	318.332	5	↓ MOL2 SDF SMILES Flexibase

29050027

Analogs

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Vendors

Sigma Aldrich (Building Blocks)
- Q4972|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ARF1-1-E	ADP-ribosylation Factor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	620	0.20	Binding ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	500	0.21	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.72	16.69	-18.72	2	7	0	85	567.693	10	↓ MOL2 SDF SMILES Flexibase

16052675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008292 DNC008292

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Vendors

Chembo Pharma
- KB-274295

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	11	0.62	Binding ≤ 10μM
CCNT1-1-E	Cyclin T1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.64	Binding ≤ 10μM
CDK2-5-E	Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic	Eukaryotes	11	0.62	Binding ≤ 10μM
CDK9-1-E	Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.64	Binding ≤ 10μM
DYR1A-1-E	Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic	Eukaryotes	29	0.59	Binding ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	170	0.53	Binding ≤ 10μM
Z80140-1-O	GBM (cluster #1 Of 1), Other	Other	140	0.53	Functional ≤ 10μM
Z80928-2-O	HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other	Other	63	0.56	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	240	0.51	Functional ≤ 10μM
Z81186-2-O	LS174T (Colon Adencocarcinoma Cells) (cluster #2 Of 2), Other	Other	130	0.54	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.72	4.85	-14.34	3	6	0	90	241.254	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.12	-39.43	4	6	1	91	242.262	2	↓ MOL2 SDF SMILES Flexibase

16052674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008290 DNC008290

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Vendors

Chembo Pharma
- KB-274296

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
CCNT1-1-E	Cyclin T1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
CDK9-1-E	Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
DYR1A-1-E	Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.52	Binding ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	3	0.60	Binding ≤ 10μM
Z80140-1-O	GBM (cluster #1 Of 1), Other	Other	80	0.50	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	85	0.49	Functional ≤ 10μM
Z81186-2-O	LS174T (Colon Adencocarcinoma Cells) (cluster #2 Of 2), Other	Other	47	0.51	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	6.73	-13.97	3	6	0	90	269.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	7	-39.58	4	6	1	91	270.316	4	↓ MOL2 SDF SMILES Flexibase

601274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Astemizole Astemizole

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And 20 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FNTA-1-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.26	Binding ≤ 10μM
FNTB-1-E	Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.36	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.35	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	8220	0.21	Binding ≤ 10μM
PGTB1-1-E	Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	400	0.26	Binding ≤ 10μM
SSR5-1-E	Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4070	0.22	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.37	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.27	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.24	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3300	0.23	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	734	0.25	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	8000	0.21	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	6500	0.21	Functional ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	10	0.33	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	1	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.71	17.29	-53.86	2	5	1	44	459.589	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.71	17.71	-105.8	3	5	2	45	460.597	8	↓ MOL2 SDF SMILES Flexibase

393884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008020 DNC008020

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	58	0.68	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	58	0.68	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	58	0.68	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.08	-36.58	2	2	1	20	203.309	4	↓ MOL2 SDF SMILES Flexibase

28332410

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKKA-1-E	Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	250	0.34	Binding ≤ 10μM
IKKB-1-E	Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.42	Binding ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	96	0.36	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	40	0.38	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	130	0.36	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	30	0.39	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	147	0.35	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	6.53	-49.9	5	6	1	109	365.457	5	↓ MOL2 SDF SMILES Flexibase

3990364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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Vendors

American Custom Chemicals Corp.
- API0005308

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	430	0.42	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	8	0.54	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	16	0.52	Functional ≤ 10μM
Z80936-2-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other	Other	3800	0.36	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	-3.03	-9.4	2	5	0	75	313.781	4	↓ MOL2 SDF SMILES Flexibase

11680739

Analogs

3916310

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Vendors

Toronto Research Chemicals
- I769490

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTGR1-1-E	NADP-dependent Leukotriene B4 12-hydroxydehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1420	0.45	Functional ≤ 10μM
Z80936-2-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other	Other	1420	0.45	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	-1.79	-12.52	2	3	0	58	246.306	1	↓ MOL2 SDF SMILES Flexibase

13644618

Analogs

8700325

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	57	0.68	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	3300	0.51	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	1600	0.54	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.27	-0.46	-9.32	2	5	0	76	213.233	2	↓ MOL2 SDF SMILES Flexibase

25667060

Analogs

4531803

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80169-1-O	Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other	Other	8400	0.31	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	8200	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	8.23	-49.58	2	5	1	63	310.377	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.75	-17.13	1	5	0	62	309.369	6	↓ MOL2 SDF SMILES Flexibase

16154

Analogs

37018745
37019124
37092268
37092281

Draw Identity 99% 90% 80% 70%

Popular Name: Retigabine Retigabine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNQ2-1-E	Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	430	0.41	Binding ≤ 10μM
KCNQ3-1-E	Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	430	0.41	Binding ≤ 10μM
KCNQ2-1-E	Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.37	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	1300	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	-2.41	-8.57	4	5	0	76	303.337	6	↓ MOL2 SDF SMILES Flexibase

1070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BUFOTENINE BUFOTENINE

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	259	0.61	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	910	0.56	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	380	0.60	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	380	0.60	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	70	0.67	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.55	Functional ≤ 10μM
Z50597-10-O	Rattus Norvegicus (cluster #10 Of 12), Other	Other	6295	0.49	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	1200	0.55	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	4.46	-39.29	3	3	1	40	205.281	3	↓ MOL2 SDF SMILES Flexibase

954

Analogs

402718
3871566
3871567
3871569

Draw Identity 99% 90% 80% 70%

Popular Name: ANISOMYCIN ANISOMYCIN

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	4600	0.39	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	20	0.57	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.22	3.11	-48.22	3	5	1	72	266.317	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	1.73	-11.13	2	5	0	68	265.309	5	↓ MOL2 SDF SMILES Flexibase

1060991

Analogs

10451481

Draw Identity 99% 90% 80% 70%

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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	9700	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.14	9.7	-12.96	1	5	0	66	412.555	9	↓ MOL2 SDF SMILES Flexibase

1116693

Analogs

10451488

Draw Identity 99% 90% 80% 70%

Popular Name:

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	5000	0.26	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	9000	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.61	10.03	-13.01	1	5	0	66	416.587	9	↓ MOL2 SDF SMILES Flexibase

3861806

Analogs

4098919
4098920
4475321
11682059
16969582

Draw Identity 99% 90% 80% 70%

Popular Name: PODOPHYLLOTOXIN PODOPHYLLOTOXIN

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.37	Binding ≤ 10μM
O46399-1-E	Beta Tubulin (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
Q862F3-2-E	Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
Q862L2-2-E	Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
Q9MZB0-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.26	Binding ≤ 10μM
TBA1A-1-E	Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
TBA4A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.27	Binding ≤ 10μM
TBB-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1560	0.27	Binding ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Binding ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.26	Binding ≤ 10μM
TBB3-1-E	Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
TBB4A-1-E	Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB4B-1-E	Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB5-1-E	Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBB8-1-E	Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.25	Binding ≤ 10μM
TBG1-1-E	Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	2180	0.26	Binding ≤ 10μM
Q862F3-1-E	Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
Q862L2-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
TBA1A-1-E	Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Functional ≤ 10μM
TBB1-1-E	Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.30	Functional ≤ 10μM
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	590	0.29	Functional ≤ 10μM
Z100695-1-O	WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other	Other	4800	0.25	Functional ≤ 10μM
Z101973-1-O	Paracentrotus Lividus (cluster #1 Of 1), Other	Other	500	0.29	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	10000	0.23	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	12	0.37	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	50	0.34	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	3	0.40	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	100	0.33	Functional ≤ 10μM
Z80002-1-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	3	0.40	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	500	0.29	Functional ≤ 10μM
Z80110-1-O	CV-1 (Kidney Cells) (cluster #1 Of 2), Other	Other	29	0.35	Functional ≤ 10μM
Z80121-1-O	DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	23	0.36	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	52	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2750	0.26	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	8100	0.24	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	50	0.34	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	30	0.35	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	0.24	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	14	0.37	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	460	0.30	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.34	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	13	0.37	Functional ≤ 10μM
Z80414-1-O	Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other	Other	18	0.36	Functional ≤ 10μM
Z80427-1-O	RKO (Colon Carcinoma) (cluster #1 Of 1), Other	Other	29	0.35	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	7630	0.24	Functional ≤ 10μM
Z80697-1-O	Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other	Other	9	0.38	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	13	0.37	Functional ≤ 10μM
Z80847-1-O	FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other	Other	7	0.38	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	60	0.34	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	7	0.38	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	17	0.36	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	500	0.29	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	8	0.38	Functional ≤ 10μM
Z81135-1-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other	Other	150	0.32	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	16	0.36	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	69	0.33	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	8	0.38	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	1000	0.28	Functional ≤ 10μM
Z80052-1-O	C8166 (Leukemic T-cells) (cluster #1 Of 1), Other	Other	150	0.32	ADME/T ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other	Other	34	0.35	ADME/T ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	23	0.36	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	5	0.39	ADME/T ≤ 10μM
Z81135-3-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other	Other	9	0.38	ADME/T ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other	Other	31	0.35	ADME/T ≤ 10μM
VE2-1-V	Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral	Viruses	1050	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	4.95	-16.81	1	8	0	93	414.41	4	↓ MOL2 SDF SMILES Flexibase

440

Analogs

896621

Draw Identity 99% 90% 80% 70%

Popular Name: MAZINDOL MAZINDOL

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	18	0.54	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	45	0.51	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	248	0.46	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.58	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.52	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.49	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	94	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	-3.46	-30.23	2	3	1	37	285.754	1	↓ MOL2 SDF SMILES Flexibase

896621

Analogs

440

Draw Identity 99% 90% 80% 70%

Popular Name: MAZINDOL MAZINDOL

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	18	0.54	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	45	0.51	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	248	0.46	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.58	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.52	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.49	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	94	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	-3.44	-30.32	2	3	1	37	285.754	1	↓ MOL2 SDF SMILES Flexibase

538275

Analogs

602228
34537110

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2B-4-E	Serotonin 2b (5-HT2b) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	69	0.29	Binding ≤ 10μM
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	7	0.34	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.33	Binding ≤ 10μM
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8500	0.21	Binding ≤ 10μM
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.23	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.35	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.34	Functional ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.25	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9900	0.21	ADME/T ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	66	0.30	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3162	0.23	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	10000	0.21	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	2000	0.23	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5	0.34	Functional ≤ 10μM
Z80561-1-O	U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other	Other	3	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	4	0.35	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	23	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.22	10.88	-44.71	3	5	1	71	474.602	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.22	8.67	-11.05	2	5	0	70	473.594	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z80936
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z80936' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "Z80936"        

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