ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

14549785

Analogs

14549786
14549787
14549788

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]carbonyl]hexahydro- 1H-azepine, 1-[[4-(4-fluoropheny…

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Activity (Go SEA)

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)	3.74	12.64	-8.51	1	3	0	32	390.502	2	↓ MOL2 SDF SMILES Flexibase

14549786

Analogs

14549787
14549788
14549785

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]carbonyl]hexahydro- 1H-azepine, 1-[[4-(4-fluoropheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.74	12.05	-9.56	1	3	0	32	390.502	2	↓ MOL2 SDF SMILES Flexibase

14549787

Analogs

14549788
14549785
14549786

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]carbonyl]hexahydro- 1H-azepine, 1-[[4-(4-fluoropheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.74	10.95	-7.82	1	3	0	32	390.502	2	↓ MOL2 SDF SMILES Flexibase

14549788

Analogs

14549785
14549786
14549787

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]carbonyl]hexahydro- 1H-azepine, 1-[[4-(4-fluoropheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.74	12.54	-7.16	1	3	0	32	390.502	2	↓ MOL2 SDF SMILES Flexibase

14550377

Analogs

14550378
14550379
14550380

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.61	10.43	-8.23	1	4	0	42	402.538	3	↓ MOL2 SDF SMILES Flexibase

14550378

Analogs

14550379
14550380
14550377

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.61	11.81	-9.32	1	4	0	42	402.538	3	↓ MOL2 SDF SMILES Flexibase

14550379

Analogs

14550380
14550377
14550378

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.61	12.18	-9.33	1	4	0	42	402.538	3	↓ MOL2 SDF SMILES Flexibase

14550380

Analogs

14550377
14550378
14550379

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.61	11.32	-9.56	1	4	0	42	402.538	3	↓ MOL2 SDF SMILES Flexibase

14550889

Analogs

14550890
14550891
14550892

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

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Activity (Go SEA)

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)	3.54	13.23	-11.29	1	6	0	78	417.509	3	↓ MOL2 SDF SMILES Flexibase

14550890

Analogs

14550891
14550892
14550889

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.54	12.67	-10.74	1	6	0	78	417.509	3	↓ MOL2 SDF SMILES Flexibase

14550891

Analogs

14550892
14550889
14550890

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.54	12.17	-12.86	1	6	0	78	417.509	3	↓ MOL2 SDF SMILES Flexibase

14550892

Analogs

14550889
14550890
14550891

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.54	13.14	-9.88	1	6	0	78	417.509	3	↓ MOL2 SDF SMILES Flexibase

14551415

Analogs

14551416
14551417
14551418
14480117
14480118

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-6-yl)carbonyl]- 1H-azepine, hexahydro-1-[(3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.58	11.03	-7.28	1	3	0	32	372.512	2	↓ MOL2 SDF SMILES Flexibase

14551416

Analogs

14551417
14551418
14480117
14480118
14480119

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-6-yl)carbonyl]- 1H-azepine, hexahydro-1-[(3a,4,5…

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Activity (Go SEA)

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)	3.58	12.63	-8.03	1	3	0	32	372.512	2	↓ MOL2 SDF SMILES Flexibase

14551417

Analogs

14551418
14480117
14480118
14480119
14480120

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-6-yl)carbonyl]- 1H-azepine, hexahydro-1-[(3a,4,5…

Find On: PubMed — Wikipedia — Google

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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)	3.58	12.87	-7.32	1	3	0	32	372.512	2	↓ MOL2 SDF SMILES Flexibase

14551418

Analogs

14551415
14551416
14551417
14480117
14480118

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-6-yl)carbonyl]- 1H-azepine, hexahydro-1-[(3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.58	12.01	-7.64	1	3	0	32	372.512	2	↓ MOL2 SDF SMILES Flexibase

14552057

Analogs

14552058
14552059
14552060

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	12.52	-10.71	1	3	0	32	418.606	3	↓ MOL2 SDF SMILES Flexibase

14552058

Analogs

14552059
14552060
14552057

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	13.45	-8.33	1	3	0	32	418.606	3	↓ MOL2 SDF SMILES Flexibase

14552059

Analogs

14552060
14552057
14552058

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	13.6	-8.61	1	3	0	32	418.606	3	↓ MOL2 SDF SMILES Flexibase

14552060

Analogs

14552057
14552058
14552059

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- 1H-azepine, hexahydro-1-[[3a,4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	13.02	-7.96	1	3	0	32	418.606	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243815
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 = 243815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243815&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": "243815"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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