ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KD4DL-1-E	Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.42	Binding ≤ 10μM
Z101879-1-O	Leptomonas Seymouri (cluster #1 Of 1), Other	Other	400	0.50	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.40	Functional ≤ 10μM
Z50466-5-O	Trypanosoma Cruzi (cluster #5 Of 8), Other	Other	210	0.52	Functional ≤ 10μM
Z80002-2-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	800	0.47	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	7	0.63	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	1650	0.45	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	9960	0.39	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1130	0.46	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4210	0.42	Functional ≤ 10μM
Z80980-1-O	HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other	Other	1400	0.46	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1800	0.45	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	250	0.51	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	2100	0.44	ADME/T ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	270	0.51	ADME/T ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	700	0.48	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)	2.95	8.03	-10.63	0	3	0	43	242.274	0	↓ MOL2 SDF SMILES Flexibase

38212689

Analogs

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Popular Name: 5-Fluorouracil 5-Fluorouracil

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-3-E	Thymidylate Synthase (cluster #3 Of 3), Eukaryotic	Eukaryotes	7000	0.80	Binding ≤ 10μM
Z103205-4-O	A431 (cluster #4 Of 4), Other	Other	18	1.20	Functional ≤ 10μM
Z103419-1-O	UACC-812 (cluster #1 Of 2), Other	Other	3100	0.86	Functional ≤ 10μM
Z50425-14-O	Plasmodium Falciparum (cluster #14 Of 22), Other	Other	7943	0.79	Functional ≤ 10μM
Z80035-6-O	B16 (Melanoma Cells) (cluster #6 Of 7), Other	Other	8730	0.79	Functional ≤ 10μM
Z80054-2-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other	Other	1500	0.91	Functional ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	5000	0.82	Functional ≤ 10μM
Z80088-4-O	CHO (Ovarian Cells) (cluster #4 Of 4), Other	Other	5000	0.82	Functional ≤ 10μM
Z80101-1-O	COLO 320DM (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	1100	0.93	Functional ≤ 10μM
Z80120-3-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	6000	0.81	Functional ≤ 10μM
Z80125-6-O	DU-145 (Prostate Carcinoma) (cluster #6 Of 9), Other	Other	4800	0.83	Functional ≤ 10μM
Z80136-3-O	FM3A (Breast Carcinoma Cells) (cluster #3 Of 6), Other	Other	180	1.05	Functional ≤ 10μM
Z80156-6-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other	Other	9500	0.78	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	9450	0.78	Functional ≤ 10μM
Z80166-8-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #8 Of 12), Other	Other	7300	0.80	Functional ≤ 10μM
Z80186-7-O	K562 (Erythroleukemia Cells) (cluster #7 Of 11), Other	Other	2400	0.87	Functional ≤ 10μM
Z80192-2-O	KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other	Other	8320	0.79	Functional ≤ 10μM
Z80193-8-O	L1210 (Lymphocytic Leukemia Cells) (cluster #8 Of 12), Other	Other	970	0.94	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	9600	0.78	Functional ≤ 10μM
Z80268-1-O	MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	2500	0.87	Functional ≤ 10μM
Z80269-3-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	3000	0.86	Functional ≤ 10μM
Z80347-2-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other	Other	4400	0.83	Functional ≤ 10μM
Z80362-5-O	P388 (Lymphoma Cells) (cluster #5 Of 8), Other	Other	609	0.97	Functional ≤ 10μM
Z80390-6-O	PC-3 (Prostate Carcinoma Cells) (cluster #6 Of 10), Other	Other	16	1.21	Functional ≤ 10μM
Z80485-4-O	SK-MEL-28 (Melanoma Cells) (cluster #4 Of 6), Other	Other	4500	0.83	Functional ≤ 10μM
Z80490-4-O	SK-MES-1 (cluster #4 Of 4), Other	Other	310	1.01	Functional ≤ 10μM
Z80525-2-O	SW48 (cluster #2 Of 2), Other	Other	5700	0.82	Functional ≤ 10μM
Z80526-3-O	SW480 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other	Other	8100	0.79	Functional ≤ 10μM
Z80532-5-O	T-24 (Bladder Carcinoma Cells) (cluster #5 Of 6), Other	Other	4100	0.84	Functional ≤ 10μM
Z80583-6-O	Vero (Kidney Cells) (cluster #6 Of 7), Other	Other	6810	0.80	Functional ≤ 10μM
Z80641-1-O	791T Cell Line (cluster #1 Of 1), Other	Other	5500	0.82	Functional ≤ 10μM
Z80653-2-O	9L (Glioma Cells) (cluster #2 Of 2), Other	Other	1000	0.93	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	9200	0.78	Functional ≤ 10μM
Z80686-1-O	AZ-521 Cell Line (cluster #1 Of 1), Other	Other	3900	0.84	Functional ≤ 10μM
Z80712-5-O	T47D (Breast Carcinoma Cells) (cluster #5 Of 7), Other	Other	600	0.97	Functional ≤ 10μM
Z80724-1-O	C170 Cell Line (cluster #1 Of 1), Other	Other	2000	0.89	Functional ≤ 10μM
Z80742-2-O	C6 (Glioma Cells) (cluster #2 Of 3), Other	Other	6100	0.81	Functional ≤ 10μM
Z80874-5-O	CEM (T-cell Leukemia) (cluster #5 Of 7), Other	Other	9230	0.78	Functional ≤ 10μM
Z80928-7-O	HCT-116 (Colon Carcinoma Cells) (cluster #7 Of 9), Other	Other	8510	0.79	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	9200	0.78	Functional ≤ 10μM
Z81024-6-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #6 Of 8), Other	Other	8500	0.79	Functional ≤ 10μM
Z81034-5-O	A2780 (Ovarian Carcinoma Cells) (cluster #5 Of 10), Other	Other	7210	0.80	Functional ≤ 10μM
Z81041-1-O	Prostatic Carcinoma Cells (cluster #1 Of 2), Other	Other	6400	0.81	Functional ≤ 10μM
Z81043-2-O	N592 (cluster #2 Of 2), Other	Other	5400	0.82	Functional ≤ 10μM
Z81048-1-O	TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	3600	0.85	Functional ≤ 10μM
Z81115-6-O	KB (Squamous Cell Carcinoma) (cluster #6 Of 6), Other	Other	4460	0.83	Functional ≤ 10μM
Z81121-1-O	KKLS Cell Line (cluster #1 Of 1), Other	Other	6200	0.81	Functional ≤ 10μM
Z81170-4-O	LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other	Other	4900	0.83	Functional ≤ 10μM
Z81247-7-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other	Other	9700	0.78	Functional ≤ 10μM
Z81252-9-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other	Other	9600	0.78	Functional ≤ 10μM
Z81330-1-O	SNU- (cluster #1 Of 1), Other	Other	2700	0.87	Functional ≤ 10μM
Z81331-3-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other	Other	9000	0.78	Functional ≤ 10μM
Z81335-3-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	9710	0.78	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 4), Other	Other	160	1.06	ADME/T ≤ 10μM
Z80192-2-O	KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	7940	0.79	ADME/T ≤ 10μM
Z80193-4-O	L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 4), Other	Other	560	0.97	ADME/T ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 3), Other	Other	200	1.04	ADME/T ≤ 10μM
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	400	1.00	ADME/T ≤ 10μM
Z80928-2-O	HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 2), Other	Other	2040	0.89	ADME/T ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 3), Other	Other	570	0.97	ADME/T ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	6610	0.81	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)	-0.59	-1.23	-13.33	2	4	0	66	130.078	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	-4	-48.58	1	4	-1	69	129.07	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	-3.14	-32.57	1	4	-1	69	129.07	↓ MOL2 SDF SMILES Flexibase

1628348

Analogs

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NCI Plated 2007
- 26327

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-1-E	Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	4340	0.42	Binding ≤ 10μM
Z101879-1-O	Leptomonas Seymouri (cluster #1 Of 1), Other	Other	4100	0.42	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	800	0.47	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	7900	0.40	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	10000	0.39	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)	2.95	1.79	-8.21	0	3	0	43	242.274	0	↓ MOL2 SDF SMILES Flexibase

1322

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	7000	0.42	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	700	0.51	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	700	0.51	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)	3.38	4.79	-13.99	2	3	0	58	226.231	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.48	2.85	-10.96	3	3	0	61	226.231	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	3.96	-43.55	2	3	-1	64	225.223	↓ MOL2 SDF SMILES Flexibase

6576269

Analogs

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NCI Plated 2007
- 625991

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	10000	0.41	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)	2.09	2.93	-41.99	2	4	-1	76	226.211	0	↓ MOL2 SDF SMILES Flexibase

2040462

Analogs

6117388

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Popular Name: Chrysarobin Chrysarobin

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Vendors

Tetrahedron Building Blocks
- TS26515

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	1500	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)	DL
Ref Reference (pH 7)	3.78	5.46	-13.74	2	3	0	58	240.258	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	4.61	-44.23	2	3	-1	64	239.25	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	6.45	-63.24	1	3	-1	60	239.25	↓ MOL2 SDF SMILES Flexibase

393536

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	2100	0.47	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)	4.75	1.06	-5.39	0	1	0	17	263.123	0	↓ MOL2 SDF SMILES Flexibase

5161554

Analogs

6523722

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	600	0.48	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)	DL
Ref Reference (pH 7)	1.90	4.12	-48.03	1	4	-1	65	240.238	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	3.34	-13.74	2	4	0	62	241.246	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.32	-64.35	1	4	-1	65	240.238	↓ MOL2 SDF SMILES Flexibase

5724

Analogs

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Popular Name: methyl methyl

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Vendors

Chembo Pharma
- KB-275292

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-5-O	B16 (Melanoma Cells) (cluster #5 Of 7), Other	Other	269	0.40	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	218	0.41	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	415	0.39	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	185	0.41	Functional ≤ 10μM
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	19	0.47	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	47	0.45	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	338	0.39	Functional ≤ 10μM
Z80461-1-O	SCL-1 (cluster #1 Of 1), Other	Other	383	0.39	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	31	0.46	Functional ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	320	0.40	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	213	0.41	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	47	0.45	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	192	0.41	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	470	0.39	Functional ≤ 10μM
Z81252-7-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other	Other	428	0.39	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)	4.13	1.81	-10.68	1	5	0	65	316.353	7	↓ MOL2 SDF SMILES Flexibase

901191

Analogs

5724366

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DUS1-2-E	Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9370	0.50	Binding ≤ 10μM
DUS6-1-E	Dual Specificity Protein Phosphatase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.52	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.60	Binding ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.55	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	700	0.62	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	80	0.71	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)	1.13	2.17	-9.54	2	4	0	75	190.154	0	↓ MOL2 SDF SMILES Flexibase

4098812

Analogs

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Popular Name: USAN) USAN)

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	3700	0.32	Functional ≤ 10μM
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	3200	0.32	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)	3.85	2.24	-14.96	0	4	0	40	321.376	1	↓ MOL2 SDF SMILES Flexibase

3780340

Analogs

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Popular Name: HYPERICIN HYPERICIN

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And 17 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-2-E	Corticotropin Releasing Factor Receptor 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	300	0.24	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.27	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	8700	0.19	ADME/T ≤ 10μM
GSHR-1-F	Glutathione Reductase (cluster #1 Of 1), Fungal	Fungi	3670	0.20	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	10000	0.18	Binding ≤ 10μM
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	1700	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)	6.66	4.18	-20.39	6	8	0	156	504.45	0	↓ MOL2 SDF SMILES Flexibase

1687273

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100751-1-O	PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other	Other	8000	0.26	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	2600	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)	4.30	7.88	-57.17	1	7	-1	105	373.381	6	↓ MOL2 SDF SMILES Flexibase

526257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Juglone Juglone

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Vendors

And 21 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-1-E	Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	0.65	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1980	0.61	Binding ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	800	0.66	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	1400	0.63	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)	1.40	3.54	-8.75	1	3	0	54	174.155	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.54	-46.63	0	3	-1	57	173.147	0	↓ MOL2 SDF SMILES Flexibase

3938684

Analogs

3977873
3977874
3977875
4245621

Draw Identity 99% 90% 80% 70%

Popular Name: Etoposide Etoposide

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Vendors

And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.20	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	810	0.20	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	810	0.20	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
Z100733-1-O	CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other	Other	200	0.22	Functional ≤ 10μM
Z100752-1-O	Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	2900	0.18	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	3920	0.18	Functional ≤ 10μM
Z103204-2-O	A427 (cluster #2 Of 4), Other	Other	130	0.23	Functional ≤ 10μM
Z103413-1-O	SW948 (cluster #1 Of 1), Other	Other	1300	0.20	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	5012	0.18	Functional ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	990	0.20	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	530	0.21	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2150	0.19	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	360	0.21	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	9000	0.17	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	2	0.29	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1200	0.20	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	100	0.23	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	350	0.22	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	380	0.21	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	5160	0.18	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	970	0.20	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	750	0.20	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	6600	0.17	Functional ≤ 10μM
Z80179-1-O	J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other	Other	800	0.20	Functional ≤ 10μM
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	522	0.21	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	567	0.21	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	834	0.20	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	2300	0.19	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	878	0.20	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	600	0.21	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	65	0.24	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	0	0.00	Functional ≤ 10μM
Z80288-1-O	MOVP-3 (cluster #1 Of 1), Other	Other	7550	0.17	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	1250	0.20	Functional ≤ 10μM
Z80322-2-O	NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other	Other	1500	0.19	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.24	Functional ≤ 10μM
Z80390-2-O	PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other	Other	7800	0.17	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	220	0.22	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	1330	0.20	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	150	0.23	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	300	0.22	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	5720	0.17	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	850	0.20	Functional ≤ 10μM
Z80490-3-O	SK-MES-1 (cluster #3 Of 4), Other	Other	2500	0.19	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	275	0.22	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	4900	0.18	Functional ≤ 10μM
Z80546-1-O	TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other	Other	90	0.23	Functional ≤ 10μM
Z80548-4-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other	Other	2160	0.19	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	500	0.21	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	3480	0.18	Functional ≤ 10μM
Z80601-1-O	XRS6 (cluster #1 Of 1), Other	Other	140	0.23	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	1320	0.20	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	240	0.22	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	9980	0.17	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	160	0.23	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	3667	0.18	Functional ≤ 10μM
Z80846-1-O	F460pv8/eto Cell Line (cluster #1 Of 2), Other	Other	740	0.20	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	591	0.21	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	820	0.20	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	1590	0.19	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	1192	0.20	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	550	0.21	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	9500	0.17	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	4900	0.18	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	90	0.23	Functional ≤ 10μM
Z81043-1-O	N592 (cluster #1 Of 2), Other	Other	500	0.21	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	3250	0.18	Functional ≤ 10μM
Z81065-1-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	985	0.20	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	160	0.23	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	800	0.20	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	700	0.21	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	410	0.21	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	790	0.20	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	180	0.22	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	577	0.21	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	8930	0.17	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	700	0.21	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	240	0.22	Functional ≤ 10μM
Z81284-1-O	NCI-H647 (cluster #1 Of 2), Other	Other	80	0.24	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	900	0.20	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other	Other	300	0.22	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	3930	0.18	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)	0.70	-7.49	-18.52	3	13	0	160	588.562	5	↓ MOL2 SDF SMILES Flexibase

53007741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Usnic acid Usnic acid

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Vendors

And 22 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	2100	0.32	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
Mid Mid (pH 6-8)	1.59	5.79	-89.07	1	7	-2	127	342.303	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	4.25	-18.97	2	7	0	118	344.319	2	↓ MOL2 SDF SMILES Flexibase

1629864

Analogs

517415

Draw Identity 99% 90% 80% 70%

Popular Name: Gyrophoric acid Gyrophoric acid

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Vendors

And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	1700	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)	4.97	-3.1	-64.4	4	10	-1	173	467.406	7	↓ MOL2 SDF SMILES Flexibase

5929443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008844 DNC008844

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-310270

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA3-2-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5800	0.28	Binding ≤ 10μM
KCNN4-1-E	Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.31	Binding ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	8400	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)	4.48	9.48	-13.52	0	4	0	54	363.438	2	↓ MOL2 SDF SMILES Flexibase

113309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fraxetin fraxetin

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Vendors

And 17 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80901-2-O	HaCaT (Keratinocytes) (cluster #2 Of 2), Other	Other	2800	0.52	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)	1.27	1.35	-14.8	2	5	0	80	208.169	1	↓ MOL2 SDF SMILES Flexibase

3791739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NS-398 NS-398

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	680	0.41	Binding ≤ 10μM
PGH1-4-E	Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	3300	0.37	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	810	0.41	Binding ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	6800	0.34	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	3100	0.37	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	500	0.42	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	720	0.41	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	10	0.53	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)	3.02	4.75	-10.47	1	7	0	101	314.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	4.81	-35.55	0	7	-1	103	313.355	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z80901
anotation.type = F10
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 'Z80901' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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        "annotation.name": "Z80901"        

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