ZINC 12

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)	1.55	3.8	-11.05	0	4	0	40	259.092	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.04	2.35	-30.37	1	4	1	46	260.1	1	↓ MOL2 SDF SMILES Flexibase

13759728

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH1-1-E	Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	150	0.43	Binding ≤ 10μM
IMDH2-1-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	88	0.45	Binding ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	8200	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)	2.36	4.14	-54.07	2	6	-1	107	305.306	5	↓ MOL2 SDF SMILES Flexibase

4074012

Analogs

4074013
4074014
12657561
12894608
12894616

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	5000	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)	3.18	2.7	-39.26	1	3	1	30	318.481	2	↓ MOL2 SDF SMILES Flexibase

12886045

Analogs

12886049
1280569
4087970

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	5000	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)	2.67	10.97	-45.53	1	3	1	31	304.454	2	↓ MOL2 SDF SMILES Flexibase

3881905

Analogs

4832996
4832997
4832998
4832999
5759008

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Popular Name: Alantolactone Alantolactone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	700	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)	2.43	8.67	-7.08	0	2	0	26	232.323	0	↓ MOL2 SDF SMILES Flexibase

20112924

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	5000	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)	2.12	6.93	-9.04	0	4	0	39	319.445	2	↓ MOL2 SDF SMILES Flexibase

12660607

Analogs

4029473

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	2000	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)	3.02	11.22	-38.83	1	3	1	31	306.47	4	↓ MOL2 SDF SMILES Flexibase

3882003

Analogs

3882004
3897049
3897050
3897051
525655

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	1200	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)	2.45	2.96	-8.67	0	2	0	26	232.323	0	↓ MOL2 SDF SMILES Flexibase

1706874

Analogs

87597

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-5-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other	Other	640	0.87	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	750	0.86	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)	1.41	0.09	-6.29	2	2	0	40	136.15	0	↓ MOL2 SDF SMILES Flexibase

1758822

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	1250	0.83	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)	1.31	4.13	-5.06	0	2	0	34	136.15	0	↓ MOL2 SDF SMILES Flexibase

16052538

Analogs

5274038
5274039
5274040
5274041

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Popular Name: T-2 toxin T-2 toxin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	2	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)	2.46	8.09	-16.04	1	9	0	121	466.527	9	↓ MOL2 SDF SMILES Flexibase

22005885

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH1-1-E	Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.34	Binding ≤ 10μM
IMDH2-1-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.34	Binding ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	730	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)	2.94	7.61	-18.01	1	6	0	82	334.368	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.94	-55.18	0	6	-1	85	333.36	7	↓ MOL2 SDF SMILES Flexibase

2601603

Analogs

2601604
2601613
2601614

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Popular Name: DNC011084 DNC011084

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.42	Binding ≤ 10μM
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.42	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	4775	0.39	Functional ≤ 10μM
Z80877-2-O	NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other	Other	4898	0.39	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	1811	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)	1.87	4.62	-18.67	3	4	0	61	274.345	1	↓ MOL2 SDF SMILES Flexibase

2601604

Analogs

2601613
2601614
2601603

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.42	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	4775	0.39	Functional ≤ 10μM
Z80877-2-O	NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other	Other	4898	0.39	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	1811	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)	1.87	4.56	-18.83	3	4	0	61	274.345	1	↓ MOL2 SDF SMILES Flexibase

14974435

Analogs

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Popular Name: geldanamycin geldanamycin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90A-1-E	Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic	Eukaryotes	775	0.21	Binding ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.22	Binding ≤ 10μM
HSP90-1-E	Heat Shock Protein HSP 90 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.20	Binding ≤ 10μM
ERBB2-3-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	50	0.26	Functional ≤ 10μM
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	60	0.25	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.25	Functional ≤ 10μM
HS90A-1-E	Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.25	Functional ≤ 10μM
HS90B-1-E	Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.25	Functional ≤ 10μM
HSP82-1-F	Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal	Fungi	4800	0.19	Binding ≤ 10μM
Z50347-1-O	Saccharomyces Cerevisiae (cluster #1 Of 1), Other	Other	4800	0.19	Binding ≤ 10μM
Z103205-1-O	A431 (cluster #1 Of 4), Other	Other	200	0.23	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	25	0.27	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	22	0.27	Functional ≤ 10μM
Z80224-9-O	MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other	Other	9600	0.18	Functional ≤ 10μM
Z80262-1-O	NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other	Other	36	0.26	Functional ≤ 10μM
Z80359-1-O	P19 (cluster #1 Of 1), Other	Other	100	0.25	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	70	0.25	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	30	0.26	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	3	0.30	Functional ≤ 10μM
Z81186-1-O	LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other	Other	450	0.22	Functional ≤ 10μM
Z81331-5-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #5 Of 6), Other	Other	6	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)	1.52	3.25	-48.59	3	11	-1	170	559.636	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.28	0.74	-46.33	3	11	-1	171	559.636	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.88	4.88	-17.23	3	11	0	164	560.644	5	↓ MOL2 SDF SMILES Flexibase

80829

Analogs

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Popular Name: p-Toluquinone p-Toluquinone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	2750	0.86	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)	0.93	3.45	-5.46	0	2	0	34	122.123	0	↓ MOL2 SDF SMILES Flexibase

22309232

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.45	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	769	0.41	Functional ≤ 10μM
Z80877-2-O	NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other	Other	881	0.40	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	330	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)	2.53	5.52	-16.19	3	4	0	61	302.399	1	↓ MOL2 SDF SMILES Flexibase

22309237

Analogs

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Popular Name: DNC011085 DNC011085

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.45	Binding ≤ 10μM
KIF11-1-E	Kinesin-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.45	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	769	0.41	Functional ≤ 10μM
Z80877-2-O	NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other	Other	881	0.40	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	330	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)	2.53	5.55	-15.6	3	4	0	61	302.399	1	↓ MOL2 SDF SMILES Flexibase

27642641

Analogs

43509658
5767516
5767517

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Popular Name: Neosolaniol Neosolaniol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	392	0.33	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)	0.62	2.68	-16.03	2	8	0	115	382.409	5	↓ MOL2 SDF SMILES Flexibase

572112

Analogs

87597

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	3600	0.69	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	0.97	-6.69	2	2	0	40	150.177	0	↓ MOL2 SDF SMILES Flexibase

8762246

Analogs

8762249
8762252
8835967
8835968
8952537

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Popular Name: Betulonic acid Betulonic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4710	0.23	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z100499-2-O	SARS Coronavirus (cluster #2 Of 2), Other	Other	630	0.26	Functional ≤ 10μM
Z103205-2-O	A431 (cluster #2 Of 4), Other	Other	3260	0.23	Functional ≤ 10μM
Z50602-3-O	Human Herpesvirus 1 (cluster #3 Of 5), Other	Other	2500	0.24	Functional ≤ 10μM
Z50652-2-O	Influenza A Virus (cluster #2 Of 4), Other	Other	5700	0.22	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	6000	0.22	Functional ≤ 10μM
Z80928-4-O	HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other	Other	2610	0.24	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	2980	0.23	Functional ≤ 10μM
Z81252-4-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other	Other	9770	0.21	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 3), Other	Other	6000	0.22	ADME/T ≤ 10μM
Z81115-3-O	KB (Squamous Cell Carcinoma) (cluster #3 Of 3), Other	Other	3800	0.23	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)	6.86	14.43	-48.14	0	3	-1	57	453.687	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.86	12.66	-7.5	1	3	0	54	454.695	2	↓ MOL2 SDF SMILES Flexibase

5757732

Analogs

36532609
36532611
38495208
5053041
5053042

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Vendors

Ryan Scientific
- 107-58806

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80021-3-O	A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other	Other	1	0.48	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1	0.48	Functional ≤ 10μM
Z80099-1-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	1	0.48	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	3	0.46	Functional ≤ 10μM
Z80214-2-O	M14 (Melanoma Cells) (cluster #2 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	1	0.48	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	1	0.48	Functional ≤ 10μM
Z80438-1-O	RXF 393 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	1	0.48	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	1	0.48	Functional ≤ 10μM
Z80570-1-O	UACC-62 (Melanoma Cells) (cluster #1 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80640-1-O	786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	1	0.48	Functional ≤ 10μM
Z80682-6-O	A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other	Other	1	0.48	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	1	0.48	Functional ≤ 10μM
Z81245-4-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other	Other	1	0.48	Functional ≤ 10μM
Z81246-1-O	MDA-N (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	1	0.48	Functional ≤ 10μM
Z81280-3-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #3 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z81283-2-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	1	0.48	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	1	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)	1.54	4.92	-12.41	1	7	0	95	366.41	5	↓ MOL2 SDF SMILES Flexibase

14852764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: sch 642305 sch 642305

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	20	0.60	Functional ≤ 10μM
Z81252-4-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other	Other	20	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)	1.56	4.43	-11.51	1	4	0	64	252.31	0	↓ MOL2 SDF SMILES Flexibase

4097892

Analogs

16952032

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- NEW0107429

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	1620	0.31	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	2020	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)	1.40	-2.44	-15.48	2	6	0	93	362.422	0	↓ MOL2 SDF SMILES Flexibase

8234271

Analogs

60292553

Draw Identity 99% 90% 80% 70%

Popular Name: Triptolide Triptolide

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH2-7-E	Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic	Eukaryotes	40	0.40	Binding ≤ 10μM
Z80125-2-O	DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other	Other	24	0.41	Functional ≤ 10μM
Z80166-2-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other	Other	2	0.47	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	50	0.39	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	19	0.42	Functional ≤ 10μM
Z80244-3-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other	Other	10	0.43	Functional ≤ 10μM
Z80390-2-O	PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other	Other	43	0.40	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	9	0.43	Functional ≤ 10μM
Z80559-2-O	U251 (cluster #2 Of 3), Other	Other	49	0.39	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	59	0.39	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	10	0.43	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	43	0.40	Functional ≤ 10μM
Z81247-3-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 9), Other	Other	47	0.39	Functional ≤ 10μM
Z81252-4-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other	Other	24	0.41	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	29	0.41	Functional ≤ 10μM
Z80253-2-O	MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other	Other	9200	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)	0.57	-5.07	-17.26	1	6	0	84	360.406	1	↓ MOL2 SDF SMILES Flexibase

38423106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nodosin Nodosin

Find On: PubMed — Wikipedia — Google

Vendors

AK Scientific
- W1453

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	540	0.34	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	1920	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)	1.40	3.06	-17.26	2	6	0	93	362.422	0	↓ MOL2 SDF SMILES Flexibase

5457778

Analogs

43509893
43509895
4543393
4543396
4543399

Draw Identity 99% 90% 80% 70%

Popular Name: Deoxynivalenol Deoxynivalenol

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	1010	0.40	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)	-0.97	-2.39	-9.29	3	6	0	100	296.319	1	↓ MOL2 SDF SMILES Flexibase

4292873

Analogs

4292869
4292870

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

MolMall (formerly Molecular Diversity Preservation International)
- 18051

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	6220	0.33	Functional ≤ 10μM
Z81247-3-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 9), Other	Other	5730	0.33	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)	1.28	-2.43	-11.75	1	4	0	66	302.37	0	↓ MOL2 SDF SMILES Flexibase

2015152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: shikonin shikonin

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Vendors

And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100732-1-O	CNE (Nasopharyngeal Carcinoma Cells) (cluster #1 Of 1), Other	Other	700	0.41	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	440	0.42	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	630	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1900	0.38	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	230	0.44	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	240	0.44	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	6600	0.35	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	7300	0.34	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	3200	0.37	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)	2.20	3.58	-8.99	3	5	0	95	288.299	3	↓ MOL2 SDF SMILES Flexibase

38141396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mitomycin C Mitomycin C

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	500	0.37	Functional ≤ 10μM
Z80017-1-O	A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	60	0.42	Functional ≤ 10μM
Z80055-1-O	CAKI-1 (Kidney Carcinoma Cells) (cluster #1 Of 2), Other	Other	40	0.43	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	1	0.53	Functional ≤ 10μM
Z80114-1-O	Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other	Other	450	0.37	Functional ≤ 10μM
Z80115-1-O	DC3F (cluster #1 Of 1), Other	Other	82	0.41	Functional ≤ 10μM
Z80117-1-O	DC3F/AD-II (cluster #1 Of 2), Other	Other	110	0.41	Functional ≤ 10μM
Z80125-8-O	DU-145 (Prostate Carcinoma) (cluster #8 Of 9), Other	Other	170	0.39	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	50	0.43	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	99	0.41	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	470	0.37	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	960	0.35	Functional ≤ 10μM
Z80244-3-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other	Other	270	0.38	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	51	0.43	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	535	0.37	Functional ≤ 10μM
Z80367-1-O	P388/S (cluster #1 Of 1), Other	Other	48	0.43	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1500	0.34	Functional ≤ 10μM
Z80433-1-O	RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other	Other	200	0.39	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	993	0.35	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	200	0.39	Functional ≤ 10μM
Z80526-1-O	SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	7	0.48	Functional ≤ 10μM
Z80647-1-O	833K Cell Line (cluster #1 Of 1), Other	Other	328	0.38	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4500	0.31	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	400	0.37	Functional ≤ 10μM
Z80768-1-O	CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	40	0.43	Functional ≤ 10μM
Z80776-1-O	Clone 62 Cell Line (cluster #1 Of 1), Other	Other	1500	0.34	Functional ≤ 10μM
Z80888-1-O	H2987 Cell Line (cluster #1 Of 1), Other	Other	1600	0.34	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	1700	0.34	Functional ≤ 10μM
Z81017-1-O	WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	10	0.47	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	5400	0.31	Functional ≤ 10μM
Z81034-2-O	A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other	Other	50	0.43	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	600	0.36	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	810	0.36	Functional ≤ 10μM
Z81264-1-O	V79 (Lung Fibroblasts) (cluster #1 Of 2), Other	Other	800	0.36	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	70	0.42	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	4030	0.31	ADME/T ≤ 10μM
Z81264-1-O	V79 (Lung Fibroblasts) (cluster #1 Of 2), Other	Other	400	0.37	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)	-1.23	-4.19	-10.5	4	9	0	145	334.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.23	-4.19	-11.87	4	9	0	145	334.332	4	↓ MOL2 SDF SMILES Flexibase

34769099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sculponeatin A Sculponeatin A

Find On: PubMed — Wikipedia — Google

Vendors

AK Scientific
- W1415

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	1620	0.31	Functional ≤ 10μM
Z80682-6-O	A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other	Other	1900	0.31	Functional ≤ 10μM
Z81020-2-O	HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other	Other	1770	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)	1.33	4.91	-22.61	1	6	0	82	360.406	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80186-4-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 'Z80186-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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Embed Link to Results

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