ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

185

Analogs

402782
4095869
4095870
4095871
4095872

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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)	1.88	-1.71	-10.96	2	4	0	74	346.467	2	↓ MOL2 SDF SMILES Flexibase

27315644

Analogs

43366257

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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)	6.07	12.4	-70.27	1	7	-1	116	633.856	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.07	12.09	-29.32	2	7	0	113	634.864	7	↓ MOL2 SDF SMILES Flexibase

27315656

Analogs

43366257

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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)	6.07	12.53	-61.71	1	7	-1	116	633.856	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.07	12.28	-26.46	2	7	0	113	634.864	7	↓ MOL2 SDF SMILES Flexibase

27316361

Analogs

44201696
44201698
3965140

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81008-1-O	Human Breast Cancer Cell Lines (cluster #1 Of 1), Other	Other	800	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81008	Z81008	Human Breast Cancer Cell Lines	600	0.21	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.05	16.58	-22.98	2	5	0	75	584.826	6	↓ MOL2 SDF SMILES Flexibase

27316856

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)	3.81	10.57	-10.83	0	2	0	34	314.469	1	↓ MOL2 SDF SMILES Flexibase

31623220

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)	3.92	7.8	-8.16	1	2	0	37	302.458	0	↓ MOL2 SDF SMILES Flexibase

31623284

Analogs

6778072
6778073

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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)	6.37	15.51	-11.96	0	3	0	43	410.598	7	↓ MOL2 SDF SMILES Flexibase

34753096

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)	7.11	15.03	-11.75	1	3	0	46	494.119	3	↓ MOL2 SDF SMILES Flexibase

35498272

Analogs

35498275
35498278
35498281
36512120
36512122

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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)	5.37	10.04	-13.71	1	6	0	68	531.693	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.37	12.38	-49.9	2	6	1	69	532.701	1	↓ MOL2 SDF SMILES Flexibase

35498275

Analogs

35498278
35498281
36512120
36512122
36512124

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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)	5.37	9.96	-13.92	1	6	0	68	531.693	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.37	12.31	-53.71	2	6	1	69	532.701	1	↓ MOL2 SDF SMILES Flexibase

35498278

Analogs

35498281
36512120
36512122
36512124
36512126

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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)	5.37	10.09	-16.06	1	6	0	68	531.693	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.37	12.42	-58.19	2	6	1	69	532.701	1	↓ MOL2 SDF SMILES Flexibase

35498281

Analogs

36512120
36512122
36512124
36512126
35498272

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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)	5.37	9.78	-15.8	1	6	0	68	531.693	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.37	12.1	-58.32	2	6	1	69	532.701	1	↓ MOL2 SDF SMILES Flexibase

36107741

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	730	0.39	Binding ≤ 1μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	730	0.39	Binding ≤ 1μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	730	0.39	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	730	0.39	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)	3.12	7.91	-8.19	1	2	0	37	298.426	1	↓ MOL2 SDF SMILES Flexibase

36107742

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	730	0.39	Binding ≤ 1μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	730	0.39	Binding ≤ 1μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	730	0.39	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	730	0.39	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)	3.12	8.57	-8.11	1	2	0	37	298.426	1	↓ MOL2 SDF SMILES Flexibase

36107744

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	730	0.39	Binding ≤ 1μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	730	0.39	Binding ≤ 1μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	730	0.39	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	730	0.39	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)	3.12	7.89	-6.95	1	2	0	37	298.426	1	↓ MOL2 SDF SMILES Flexibase

36107746

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	730	0.39	Binding ≤ 1μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	730	0.39	Binding ≤ 1μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	730	0.39	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	730	0.39	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)	3.12	7.91	-8.27	1	2	0	37	298.426	1	↓ MOL2 SDF SMILES Flexibase

36107747

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic	Eukaryotes	5100	0.28	Binding ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic	Eukaryotes	5100	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	5100	0.28	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	5100	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	11.98	-13.28	0	4	0	60	358.478	4	↓ MOL2 SDF SMILES Flexibase

36107748

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic	Eukaryotes	5100	0.28	Binding ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic	Eukaryotes	5100	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	5100	0.28	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	5100	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	11.62	-11.23	0	4	0	60	358.478	4	↓ MOL2 SDF SMILES Flexibase

36107757

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic	Eukaryotes	160	0.43	Binding ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic	Eukaryotes	160	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	160	0.43	Binding ≤ 1μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	160	0.43	Binding ≤ 1μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	160	0.43	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	160	0.43	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)	3.12	7.81	-7.75	1	2	0	37	298.426	1	↓ MOL2 SDF SMILES Flexibase

36107759

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic	Eukaryotes	160	0.43	Binding ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic	Eukaryotes	160	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	160	0.43	Binding ≤ 1μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	160	0.43	Binding ≤ 1μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	160	0.43	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	160	0.43	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)	3.12	7.63	-8.26	1	2	0	37	298.426	1	↓ MOL2 SDF SMILES Flexibase

36107760

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-2-E	Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic	Eukaryotes	220	0.42	Binding ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic	Eukaryotes	220	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	220	0.42	Binding ≤ 1μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	220	0.42	Binding ≤ 1μM
ESR1_RAT	P06211	Estrogen Receptor Alpha, Rat	220	0.42	Binding ≤ 10μM
ESR2_RAT	Q62986	Estrogen Receptor Beta, Rat	220	0.42	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)	3.42	10.69	-11.24	0	2	0	34	300.442	2	↓ MOL2 SDF SMILES Flexibase

11990701

Analogs

11990702
11990703
11990704
36646313
36646314

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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)	7.71	3.06	-7.71	0	2	0	26	508.746	3	↓ MOL2 SDF SMILES Flexibase

11990702

Analogs

11990703
11990704
36646313
36646314
39252940

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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)	7.71	3.82	-6.33	0	2	0	26	508.746	3	↓ MOL2 SDF SMILES Flexibase

11990703

Analogs

11990704
36646313
36646314
39252940
39252941

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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)	7.71	3.97	-6.96	0	2	0	26	508.746	3	↓ MOL2 SDF SMILES Flexibase

11990704

Analogs

36646313
36646314
39252940
39252941
39252942

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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)	7.71	3.11	-9.74	0	2	0	26	508.746	3	↓ MOL2 SDF SMILES Flexibase

12402842

Analogs

2123273
3872844

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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)	1.59	8.07	-50.15	2	8	-1	141	461.531	7	↓ MOL2 SDF SMILES Flexibase

12404016

Analogs

3993697
103270
490793

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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)	3.25	-0.41	-7.64	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase

12404017

Analogs

3993697
103270
490793

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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)	3.25	-0.27	-8.08	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase

12404018

Analogs

3993697
103270
490793

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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)	3.25	-0.37	-7.1	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase

12404019

Analogs

3993697
103270
490793

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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)	3.25	-0.49	-6.81	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase

13407560

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33865172
34475380
34475381
40848053
40848054

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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)	6.52	12.06	-5.05	1	2	0	37	400.647	5	↓ MOL2 SDF SMILES Flexibase

13407564

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33865172
34475380
34475381
40848053
40848054

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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)	6.52	12.05	-5.28	1	2	0	37	400.647	5	↓ MOL2 SDF SMILES Flexibase

13407601

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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)	7.44	15.07	-5.48	0	1	0	17	384.648	5	↓ MOL2 SDF SMILES Flexibase

13408755

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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)	3.95	10.89	-11.05	0	3	0	43	330.468	2	↓ MOL2 SDF SMILES Flexibase

13408759

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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)	3.95	11.29	-11.19	0	3	0	43	330.468	2	↓ MOL2 SDF SMILES Flexibase

13423766

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16968900
38613267

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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)	5.88	14.04	-11.91	0	3	0	43	386.576	6	↓ MOL2 SDF SMILES Flexibase

13423767

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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)	5.88	14.35	-10.66	0	3	0	43	386.576	6	↓ MOL2 SDF SMILES Flexibase

13424871

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31554862

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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	11.08	-13.49	0	4	0	60	372.505	3	↓ MOL2 SDF SMILES Flexibase

13424872

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31554862

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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	11.11	-14.22	0	4	0	60	372.505	3	↓ MOL2 SDF SMILES Flexibase

13424873

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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	11.14	-14.31	0	4	0	60	372.505	3	↓ MOL2 SDF SMILES Flexibase

13424874

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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	11.11	-14.19	0	4	0	60	372.505	3	↓ MOL2 SDF SMILES Flexibase

13425121

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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)	2.32	5.99	-18.46	2	6	0	101	404.503	4	↓ MOL2 SDF SMILES Flexibase

13425122

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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)	2.32	6.5	-19.01	2	6	0	101	404.503	4	↓ MOL2 SDF SMILES Flexibase

56871161

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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)	2.33	4.27	-8.54	2	3	0	58	304.43	0	↓ MOL2 SDF SMILES Flexibase

56874533

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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)	5.11	9.01	-9.8	2	3	0	58	416.646	5	↓ MOL2 SDF SMILES Flexibase

56874535

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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)	5.11	8.8	-9.94	2	3	0	58	416.646	5	↓ MOL2 SDF SMILES Flexibase

58555428

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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)	3.20	10.5	-37.85	2	6	1	75	492.684	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	10.17	-12.27	1	6	0	74	491.676	4	↓ MOL2 SDF SMILES Flexibase

60117984

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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)	6.69	13.46	-7.99	1	2	0	37	414.589	2	↓ MOL2 SDF SMILES Flexibase

60117986

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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)	6.69	12.81	-9.84	1	2	0	37	414.589	2	↓ MOL2 SDF SMILES Flexibase

60117989

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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)	6.69	12.21	-9.33	1	2	0	37	414.589	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 152
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 = 152 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=152&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": "152"        

    });
</script>

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