ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	640	0.51	Binding ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.63	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	3300	0.45	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	4500	0.44	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)	1.56	9.62	-54.16	0	4	-1	58	227.243	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	10.13	-73.47	1	4	0	59	228.251	4	↓ MOL2 SDF SMILES Flexibase

20085442

Analogs

21816388
36979449
37055593
37057066
37130227

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	4700	0.44	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)	3.17	3.78	-5.57	2	3	0	41	229.279	4	↓ MOL2 SDF SMILES Flexibase

7718004

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	5940	0.37	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	7320	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)	3.29	0.84	-12.98	1	5	0	83	269.256	4	↓ MOL2 SDF SMILES Flexibase

38337299

Analogs

1550212

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Popular Name: Het-0016 Het-0016

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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	272	0.61	Binding ≤ 10μM
CP4AA-1-E	Cytochrome P450 4A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.70	Binding ≤ 10μM
CP4AB-1-E	Cytochrome P450 4A11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.75	Binding ≤ 10μM
CP4AE-1-E	Cytochrome P450 4A3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.70	Binding ≤ 10μM
CP4F2-1-E	Cytochrome P450 4F2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.75	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	2300	0.53	Binding ≤ 10μM
CP1A2-3-E	Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	461	0.59	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4170	0.50	ADME/T ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	9	0.75	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)	3.57	6.95	-6.04	2	3	0	45	206.289	5	↓ MOL2 SDF SMILES Flexibase

4042308

Analogs

4046859
4175546
4701523
4900751
16954456

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	5900	0.39	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	9900	0.37	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	8700	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)	3.39	5.7	-9.81	1	3	0	47	254.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	6.47	-45.76	0	3	-1	49	253.277	4	↓ MOL2 SDF SMILES Flexibase

4175523

Analogs

13319955

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.42	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.44	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	4500	0.44	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6130	0.43	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3120	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)	3.33	6.4	-8.67	1	2	0	37	224.259	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.17	-44.09	0	2	-1	40	223.251	3	↓ MOL2 SDF SMILES Flexibase

3948733

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR1-1-E	Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.37	Binding ≤ 10μM
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.55	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	1	0.60	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)	4.10	-2.94	-8.61	3	5	0	85	411.053	2	↓ MOL2 SDF SMILES Flexibase

4091593

Analogs

4531826
4566600
4566609
5280611
12416774

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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 6), Eukaryotic	Eukaryotes	8130	0.45	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6200	0.46	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)	2.64	7.68	-7.61	0	2	0	30	209.248	3	↓ MOL2 SDF SMILES Flexibase

13827267

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	1520	0.43	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)	3.72	9.82	-12.55	0	4	0	63	253.257	4	↓ MOL2 SDF SMILES Flexibase

4276957

Analogs

5746877
17378573
39295933

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	5750	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)	3.71	8.4	-7.06	0	1	0	17	214.289	3	↓ MOL2 SDF SMILES Flexibase

4726190

Analogs

32107536
32107540
32107542
32108982
32114435

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	2230	0.44	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)	3.82	2.99	-10.82	0	2	0	26	238.286	4	↓ MOL2 SDF SMILES Flexibase

4180623

Analogs

4531834
21966746

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	1770	0.42	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)	3.87	9.85	-8.32	0	2	0	20	251.329	4	↓ MOL2 SDF SMILES Flexibase

12359992

Analogs

3965593

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	4300	0.44	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)	3.75	7.77	-9.69	1	2	0	37	224.259	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.78	-55.84	0	2	-1	40	223.251	3	↓ MOL2 SDF SMILES Flexibase

4252725

Analogs

17148429
32107540
32107542
32114435
32126696

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	1150	0.42	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)	3.83	2.44	-11.97	0	3	0	35	268.312	5	↓ MOL2 SDF SMILES Flexibase

4783246

Analogs

4794635
25941723
4276675

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6500	0.38	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)	5.01	3.11	-6.7	0	1	0	17	250.341	3	↓ MOL2 SDF SMILES Flexibase

13827280

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Florida Heterocyclic Compounds
- 6745
NCI Plated 2007
- 631515

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	1410	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)	6.11	13.71	-10.28	0	1	0	17	308.38	3	↓ MOL2 SDF SMILES Flexibase

1115

Analogs

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Popular Name: Chlorambucil Chlorambucil

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	2580	0.41	Functional ≤ 10μM
Z103204-1-O	A427 (cluster #1 Of 4), Other	Other	9500	0.37	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.37	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	5800	0.39	Functional ≤ 10μM
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	5100	0.39	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	36	0.55	Functional ≤ 10μM
Z80113-1-O	Daoy (Medulloblastoma Cells) (cluster #1 Of 2), Other	Other	1360	0.43	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3000	0.41	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	9000	0.37	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4500	0.39	Functional ≤ 10μM
Z80231-2-O	MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	1700	0.43	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	790	0.45	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	6300	0.38	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	7500	0.38	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	600	0.46	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	7900	0.38	Functional ≤ 10μM
Z81017-5-O	WiDr (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other	Other	7130	0.38	Functional ≤ 10μM
Z81235-1-O	M4Beu Cell Line (cluster #1 Of 1), Other	Other	5100	0.39	Functional ≤ 10μM
Z80362-2-O	P388 (Lymphoma Cells) (cluster #2 Of 2), Other	Other	6750	0.38	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)	3.47	10.01	-47.87	0	3	-1	43	303.209	9	↓ MOL2 SDF SMILES Flexibase

12342

Analogs

32148112

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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	11	0.51	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	180	0.43	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.35	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5900	0.33	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	110	0.44	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.45	Binding ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5000	0.34	Functional ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Functional ≤ 10μM
Z100274-1-O	Liposome (cluster #1 Of 1), Other	Other	2000	0.36	Functional ≤ 10μM
Z100751-1-O	PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other	Other	400	0.41	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.32	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	8000	0.32	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5000	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2300	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	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)	3.48	2.05	-11.23	4	4	0	81	302.37	5	↓ MOL2 SDF SMILES Flexibase

56472

Analogs

32148112

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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	11	0.51	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.35	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5900	0.33	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.45	Binding ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5000	0.34	Functional ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Functional ≤ 10μM
Z100274-1-O	Liposome (cluster #1 Of 1), Other	Other	2000	0.36	Functional ≤ 10μM
Z100751-1-O	PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other	Other	400	0.41	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.32	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	8000	0.32	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5000	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2300	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	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)	3.48	2.06	-11.4	4	4	0	81	302.37	5	↓ MOL2 SDF SMILES Flexibase

56474

Analogs

32148112

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Vendors

And 29 More

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	11	0.51	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	180	0.43	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.35	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX12-1-E	Arachidonate 12-lipoxygenase (cluster #1 Of 4), Eukaryotic	Eukaryotes	5900	0.33	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	110	0.44	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	5100	0.34	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	5000	0.34	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.45	Binding ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5000	0.34	Functional ≤ 10μM
Q9BEG3-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Functional ≤ 10μM
Z100274-1-O	Liposome (cluster #1 Of 1), Other	Other	2000	0.36	Functional ≤ 10μM
Z100751-1-O	PMNL (Polymorphonuclear Leukocytes) (cluster #1 Of 2), Other	Other	400	0.41	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.32	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	8000	0.32	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5000	0.34	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	2300	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	8500	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)	3.48	2.04	-11.3	4	4	0	81	302.37	5	↓ MOL2 SDF SMILES Flexibase

1553101

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50417-3-O	Leishmania Infantum (cluster #3 Of 4), Other	Other	2000	0.57	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	4000	0.54	Functional ≤ 10μM
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	5000	0.53	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	9000	0.50	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)	2.38	1.03	-13.88	0	2	0	29	183.21	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	1.15	-34.82	1	2	1	31	184.218	2	↓ MOL2 SDF SMILES Flexibase

1638164

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

NCI Plated 2007
- 661443

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	3800	0.40	Functional ≤ 10μM
Z80362-7-O	P388 (Lymphoma Cells) (cluster #7 Of 8), Other	Other	390	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)	4.17	2.76	-37.9	1	2	1	21	301.237	7	↓ MOL2 SDF SMILES Flexibase

1572872

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

NCI Plated 2007
- 678343

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	9770	0.41	Functional ≤ 10μM
Z80362-7-O	P388 (Lymphoma Cells) (cluster #7 Of 8), Other	Other	1700	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)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	2.82	-36.99	1	2	1	21	232.347	7	↓ MOL2 SDF SMILES Flexibase

18128115

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-267874

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	7000	0.36	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	7000	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)	2.13	5.74	-27.09	3	5	0	113	259.272	2	↓ MOL2 SDF SMILES Flexibase

5101757

Analogs

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6070	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)	4.14	-0.44	-8.6	1	2	0	37	303.155	3	↓ MOL2 SDF SMILES Flexibase

4280704

Analogs

31494871

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	31	0.58	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6910	0.40	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	9070	0.39	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3670	0.42	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)	4.01	0.17	-8.69	1	2	0	37	258.704	3	↓ MOL2 SDF SMILES Flexibase

2769764

Analogs

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And 51 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX12-4-E	Arachidonate 12-lipoxygenase (cluster #4 Of 4), Eukaryotic	Eukaryotes	100	0.82	Binding ≤ 10μM
LOX15-5-E	Arachidonate 15-lipoxygenase (cluster #5 Of 5), Eukaryotic	Eukaryotes	420	0.74	Binding ≤ 10μM
LOX5-5-E	Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic	Eukaryotes	5900	0.61	Binding ≤ 10μM
PGH1-3-E	Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic	Eukaryotes	6900	0.60	Binding ≤ 10μM
PGH2-3-E	Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic	Eukaryotes	6900	0.60	Binding ≤ 10μM
LOX5-3-E	Arachidonate 5-lipoxygenase (cluster #3 Of 7), Eukaryotic	Eukaryotes	520	0.73	Functional ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.64	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.64	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	8000	0.59	Functional ≤ 10μM
Z50597-3-O	Rattus Norvegicus (cluster #3 Of 12), Other	Other	3000	0.64	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)	1.25	3.56	-7.94	1	3	0	32	162.192	1	↓ MOL2 SDF SMILES Flexibase

4183878

Analogs

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Vendors

Innovapharm Make-on-Demand
- VT-00062436
AKOS (make-on-demand)
- AKOS002719493

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 3), Eukaryotic	Eukaryotes	4660	0.41	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	3910	0.42	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	9380	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)	4.14	-0.46	-8.2	1	2	0	37	303.155	3	↓ MOL2 SDF SMILES Flexibase

5128096

Analogs

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6800	0.40	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	2820	0.43	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)	3.99	0.18	-9.51	1	2	0	37	258.704	3	↓ MOL2 SDF SMILES Flexibase

4090723

Analogs

4577626

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And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	9310	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)	3.33	6.39	-9.21	1	2	0	37	224.259	3	↓ MOL2 SDF SMILES Flexibase

38139289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chalcone Chalcone

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Vendors

And 60 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	1410	0.51	Binding ≤ 10μM
Z50422-5-O	Entamoeba Histolytica (cluster #5 Of 5), Other	Other	1700	0.50	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6280	0.46	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	3800	0.47	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	9630	0.44	Functional ≤ 10μM
Z81051-2-O	Human Tumor Cell Lines (cluster #2 Of 2), Other	Other	8320	0.44	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)	3.81	9.23	-7.67	0	1	0	17	208.26	3	↓ MOL2 SDF SMILES Flexibase

4836752

Analogs

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	5150	0.39	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	5150	0.39	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3170	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)	4.41	0	-8.48	1	2	0	37	293.149	3	↓ MOL2 SDF SMILES Flexibase

5128092

Analogs

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6330	0.35	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	2490	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)	4.23	2.49	-9.41	1	2	0	37	292.256	4	↓ MOL2 SDF SMILES Flexibase

1673

Analogs

1661

Draw Identity 99% 90% 80% 70%

Popular Name: Melphalan Melphalan

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103204-1-O	A427 (cluster #1 Of 4), Other	Other	5130	0.39	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.37	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	3240	0.40	Functional ≤ 10μM
Z80008-2-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other	Other	310	0.48	Functional ≤ 10μM
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	2200	0.42	Functional ≤ 10μM
Z80064-7-O	CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other	Other	6170	0.38	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	2650	0.41	Functional ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other	Other	2040	0.42	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	981	0.44	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	4900	0.39	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5700	0.39	Functional ≤ 10μM
Z80231-2-O	MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	300	0.48	Functional ≤ 10μM
Z80285-2-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other	Other	3240	0.40	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	220	0.49	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	1000	0.44	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	5950	0.39	Functional ≤ 10μM
Z80807-1-O	D283 Cell Line (cluster #1 Of 1), Other	Other	6800	0.38	Functional ≤ 10μM
Z80874-3-O	CEM (T-cell Leukemia) (cluster #3 Of 7), Other	Other	2500	0.41	Functional ≤ 10μM
Z80887-1-O	H2981 Cell Line (cluster #1 Of 1), Other	Other	5000	0.39	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	2200	0.42	Functional ≤ 10μM
Z81235-1-O	M4Beu Cell Line (cluster #1 Of 1), Other	Other	1200	0.44	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	1900	0.42	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	5700	0.39	Functional ≤ 10μM
Z81338-1-O	T-cells (cluster #1 Of 3), Other	Other	2200	0.42	Functional ≤ 10μM
Z80874-2-O	CEM (T-cell Leukemia) (cluster #2 Of 4), Other	Other	2470	0.41	ADME/T ≤ 10μM
Z81325-1-O	SR (Leukemia Cells) (cluster #1 Of 1), Other	Other	1860	0.42	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)	0.08	6.61	-40.9	3	4	0	71	305.205	8	↓ MOL2 SDF SMILES Flexibase

13863980

Analogs

19906809
19906810
21788922
21788926
21790191

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	701	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)	3.99	8.61	-28.81	2	2	1	26	249.337	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50587-3-O
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50587-3-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50587-3-O&target.type=F10&filter.purchasability=purchasable

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', {
        "target.name": "Z50587-3-O",        
        "target.type": "F10"        

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