ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

27315388

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	180	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	180	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	5.49	-15.93	1	8	0	108	406.394	3	↓ MOL2 SDF SMILES Flexibase

27315734

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	1230	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	1230	0.26	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)	1.23	5.03	-16.74	2	10	0	147	437.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	5.61	-42.87	2	10	-1	153	436.4	3	↓ MOL2 SDF SMILES Flexibase

27315738

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	1230	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	1230	0.26	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)	1.23	4.97	-16.61	2	10	0	147	437.408	4	↓ MOL2 SDF SMILES Flexibase

27315898

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	60	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	60	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	9.55	-15.49	1	8	0	108	448.475	6	↓ MOL2 SDF SMILES Flexibase

27316170

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	1780	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	1780	0.28	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)	1.55	3.31	-20.27	2	8	0	119	392.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	4.11	-38.13	1	8	-1	122	391.359	2	↓ MOL2 SDF SMILES Flexibase

27316175

Analogs

38427911

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	150	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	150	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	8.07	-15.63	1	8	0	108	420.421	4	↓ MOL2 SDF SMILES Flexibase

27316203

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	5650	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	5650	0.25	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)	1.51	4.01	-15.6	2	8	0	125	389.367	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	4.79	-41.47	1	8	-1	128	388.359	1	↓ MOL2 SDF SMILES Flexibase

27316208

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	370	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	1040	0.30	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)	2.01	6.86	-13.14	1	7	0	105	373.368	1	↓ MOL2 SDF SMILES Flexibase

27316698

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	660	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81024	Z81024	NCI-H460 (Non-small Cell Lung Carcinoma)	660	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	6.19	-14.66	1	8	0	114	403.394	2	↓ MOL2 SDF SMILES Flexibase

53298154

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1230	0.20	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	130	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81115	Z81115	KB (Squamous Cell Carcinoma)	130	0.24	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	1230	0.20	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)	3.05	12.67	-21.86	1	11	0	134	552.591	7	↓ MOL2 SDF SMILES Flexibase

53298752

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	380	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	380	0.26	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)	2.01	10.9	-48.34	2	9	1	110	473.509	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	10.38	-19.66	1	9	0	108	472.501	6	↓ MOL2 SDF SMILES Flexibase

53298919

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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)	3.52	7.45	-53.54	3	6	1	84	407.49	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	8.21	-45.83	2	6	0	87	406.482	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	5.31	-15.23	2	6	0	83	406.482	3	↓ MOL2 SDF SMILES Flexibase

53298922

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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)	3.52	7.46	-53.46	3	6	1	84	407.49	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	8.22	-45.55	2	6	0	87	406.482	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	5.32	-15.31	2	6	0	83	406.482	3	↓ MOL2 SDF SMILES Flexibase

53299109

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	620	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	620	0.25	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)	1.48	10.23	-20.89	1	10	0	121	473.489	6	↓ MOL2 SDF SMILES Flexibase

53312714

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	2090	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	2090	0.20	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)	1.91	11.41	-22.35	1	11	0	134	524.537	6	↓ MOL2 SDF SMILES Flexibase

36331569

Analogs

55652536
55652540

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Popular Name: DNC004870 DNC004870

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	640	0.21	Binding ≤ 10μM
SOAT2-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	640	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	640	0.21	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	170	0.23	Binding ≤ 1μM
SOAT2_HUMAN	O75908	Acyl Coenzyme A:cholesterol Acyltransferase 2, Human	640	0.21	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	640	0.21	Binding ≤ 10μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	170	0.23	Binding ≤ 10μM
SOAT2_HUMAN	O75908	Acyl Coenzyme A:cholesterol Acyltransferase 2, Human	640	0.21	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	14.16	-20.36	0	11	0	144	581.618	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	14.35	-71.74	0	11	-1	150	580.61	8	↓ MOL2 SDF SMILES Flexibase

36331573

Analogs

55652536
55652540

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Popular Name: DNC004870 DNC004870

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	640	0.21	Binding ≤ 10μM
SOAT2-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	640	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	640	0.21	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	170	0.23	Binding ≤ 1μM
SOAT2_HUMAN	O75908	Acyl Coenzyme A:cholesterol Acyltransferase 2, Human	640	0.21	Binding ≤ 1μM
SOAT1_HUMAN	P35610	Acyl Coenzyme A:cholesterol Acyltransferase 1, Human	640	0.21	Binding ≤ 10μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	170	0.23	Binding ≤ 10μM
SOAT2_HUMAN	O75908	Acyl Coenzyme A:cholesterol Acyltransferase 2, Human	640	0.21	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	14.03	-21.69	0	11	0	144	581.618	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	13.99	-68.39	0	11	-1	150	580.61	8	↓ MOL2 SDF SMILES Flexibase

13282466

Analogs

31900008
33822027
33822028
34538683
4822639

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Popular Name: ethylBLAHdione ethylBLAHdione

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	590	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	590	0.35	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	9.15	-12.96	0	5	0	61	332.359	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	9.4	-45.2	1	5	1	62	333.367	1	↓ MOL2 SDF SMILES Flexibase

13282468

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	390	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	390	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	10.24	-17.13	0	7	0	88	390.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	10.49	-48.84	1	7	1	89	391.403	3	↓ MOL2 SDF SMILES Flexibase

13282470

Analogs

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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	6.45	-15.14	1	7	0	99	376.368	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	6.7	-51.34	2	7	1	100	377.376	2	↓ MOL2 SDF SMILES Flexibase

13282471

Analogs

32191654
32191655
33822027
33822028
34337200

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP1-1-E	DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP1_HUMAN	P11387	DNA Topoisomerase I, Human	300	0.34	Binding ≤ 1μM
TOP1_HUMAN	P11387	DNA Topoisomerase I, Human	300	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	7.39	-12.37	1	6	0	81	362.385	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	7.64	-41.38	2	6	1	83	363.393	1	↓ MOL2 SDF SMILES Flexibase

56871237

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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)	1.55	4.37	-8.32	0	4	0	39	273.332	1	↓ MOL2 SDF SMILES Flexibase

56874642

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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)	2.72	6.01	-22.19	1	6	0	86	358.39	1	↓ MOL2 SDF SMILES Flexibase

538610

Analogs

1587127
3794517
3941684
5140053
13282471

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP1-1-E	DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP1_HUMAN	P11387	DNA Topoisomerase I, Human	140	0.36	Binding ≤ 1μM
TOP1_HUMAN	P11387	DNA Topoisomerase I, Human	140	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.08	-3.99	-13.18	3	7	0	107	363.373	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	-3.94	-41.39	4	7	1	108	364.381	1	↓ MOL2 SDF SMILES Flexibase

64549066

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.00	17.36	-13.55	0	6	0	75	552.545	8	↓ MOL2 SDF SMILES Flexibase

64549067

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.00	17.36	-13.58	0	6	0	75	552.545	8	↓ MOL2 SDF SMILES Flexibase

65734096

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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)	2.70	9.24	-14.91	1	8	0	108	434.448	4	↓ MOL2 SDF SMILES Flexibase

66128688

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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)	3.06	9.37	-15.45	1	9	0	127	421.409	3	↓ MOL2 SDF SMILES Flexibase

66166842

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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	22	0.40	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	780	0.32	Functional ≤ 10μM
Z80145-3-O	H69 (cluster #3 Of 4), Other	Other	91	0.37	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	230	0.34	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	43	0.38	Functional ≤ 10μM
Z80482-2-O	SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other	Other	170	0.35	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	110	0.36	Functional ≤ 10μM
Z81248-1-O	Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other	Other	780	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103203	Z103203	A375	22	0.40	Functional ≤ 10μM
Z80125	Z80125	DU-145 (Prostate Carcinoma)	780	0.32	Functional ≤ 10μM
Z80145	Z80145	H69	91	0.37	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	230	0.34	Functional ≤ 10μM
Z81170	Z81170	LNCaP (Prostate Carcinoma)	110	0.36	Functional ≤ 10μM
Z81248	Z81248	Malme-3M (Melanoma Cells)	780	0.32	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	43	0.38	Functional ≤ 10μM
Z80482	Z80482	SK-MEL-2 (Melanoma Cells)	170	0.35	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	5.42	-12.05	3	7	0	107	363.373	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11381
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 11381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11381&filter.purchasability=annotated

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', {
        "ring.id": "11381"        

    });
</script>

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