ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

14549646

Analogs

14549647
14549648
14549649

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]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)	5.05	9.51	-11.69	1	4	0	49	426.557	3	↓ MOL2 SDF SMILES Flexibase

14549647

Analogs

14549648
14549649
14549646

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]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)	5.05	10.22	-12.88	1	4	0	49	426.557	3	↓ MOL2 SDF SMILES Flexibase

14549648

Analogs

14549649
14549646
14549647

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]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)	5.05	10.76	-11.14	1	4	0	49	426.557	3	↓ MOL2 SDF SMILES Flexibase

14549649

Analogs

14549646
14549647
14549648

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]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)	5.05	10.08	-12.97	1	4	0	49	426.557	3	↓ MOL2 SDF SMILES Flexibase

14550222

Analogs

14550223
14550224
14550225

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	4.92	8.73	-14.73	1	5	0	59	438.593	4	↓ MOL2 SDF SMILES Flexibase

14550223

Analogs

14550224
14550225
14550222

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	4.92	9.46	-14.21	1	5	0	59	438.593	4	↓ MOL2 SDF SMILES Flexibase

14550224

Analogs

14550225
14550222
14550223

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	4.92	9.97	-10.65	1	5	0	59	438.593	4	↓ MOL2 SDF SMILES Flexibase

14550225

Analogs

14550222
14550223
14550224

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	4.92	9.31	-11.65	1	5	0	59	438.593	4	↓ MOL2 SDF SMILES Flexibase

14550774

Analogs

14550775
14550776
14550777

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	4.84	10.11	-15.99	1	7	0	95	453.564	4	↓ MOL2 SDF SMILES Flexibase

14550775

Analogs

14550776
14550777
14550774

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	4.84	10.83	-17.51	1	7	0	95	453.564	4	↓ MOL2 SDF SMILES Flexibase

14550776

Analogs

14550777
14550774
14550775

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	4.84	11.37	-15.53	1	7	0	95	453.564	4	↓ MOL2 SDF SMILES Flexibase

14550777

Analogs

14550774
14550775
14550776

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	4.84	10.69	-17.6	1	7	0	95	453.564	4	↓ MOL2 SDF SMILES Flexibase

14551275

Analogs

14551276
14551277
14551278
14462766
14462768

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- 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)	4.88	9.43	-10.13	1	4	0	49	408.567	3	↓ MOL2 SDF SMILES Flexibase

14551276

Analogs

14551277
14551278
14551275
14462766
14462768

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- 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)	4.88	10.17	-11.12	1	4	0	49	408.567	3	↓ MOL2 SDF SMILES Flexibase

14551277

Analogs

14551278
14551275
14551276
14462766
14462768

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- 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)	4.88	10.69	-9.55	1	4	0	49	408.567	3	↓ MOL2 SDF SMILES Flexibase

14551278

Analogs

14551275
14551276
14551277
14462766
14462768

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-azepine, hexahydro-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- 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)	4.88	10.01	-10.77	1	4	0	49	408.567	3	↓ MOL2 SDF SMILES Flexibase

14551885

Analogs

14551886
14551887
14551888

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-8-yl]sulfonyl]- 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)	5.32	10.46	-11.64	1	4	0	49	454.661	4	↓ MOL2 SDF SMILES Flexibase

14551886

Analogs

14551887
14551888
14551885

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-8-yl]sulfonyl]- 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)	5.32	11.17	-11.85	1	4	0	49	454.661	4	↓ MOL2 SDF SMILES Flexibase

14551887

Analogs

14551888
14551885
14551886

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-8-yl]sulfonyl]- 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)	5.32	11.72	-10.83	1	4	0	49	454.661	4	↓ MOL2 SDF SMILES Flexibase

14551888

Analogs

14551885
14551886
14551887

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-8-yl]sulfonyl]- 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)	5.32	11.04	-12.14	1	4	0	49	454.661	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243746
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 = 243746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243746&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": "243746"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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