ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

14549809

Analogs

14549810
14549811
14549812

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]carbonyl]-4-methyl- piperazine, 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)	2.22	11.79	-45.43	2	4	1	37	392.498	2	↓ MOL2 SDF SMILES Flexibase

14549810

Analogs

14549811
14549812
14549809

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]carbonyl]-4-methyl- piperazine, 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)	2.22	11.03	-43.55	2	4	1	37	392.498	2	↓ MOL2 SDF SMILES Flexibase

14549811

Analogs

14549812
14549809
14549810

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]carbonyl]-4-methyl- piperazine, 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)	2.22	10.28	-43.85	2	4	1	37	392.498	2	↓ MOL2 SDF SMILES Flexibase

14549812

Analogs

14549809
14549810
14549811

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]carbonyl]-4-methyl- piperazine, 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)	2.22	11.53	-43.47	2	4	1	37	392.498	2	↓ MOL2 SDF SMILES Flexibase

14550401

Analogs

14550402
14550403
14550404

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.09	11.03	-44.42	2	5	1	46	404.534	3	↓ MOL2 SDF SMILES Flexibase

14550402

Analogs

14550403
14550404
14550401

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.09	10.17	-46.47	2	5	1	46	404.534	3	↓ MOL2 SDF SMILES Flexibase

14550403

Analogs

14550404
14550401
14550402

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.09	9.63	-46.53	2	5	1	46	404.534	3	↓ MOL2 SDF SMILES Flexibase

14550404

Analogs

14550401
14550402
14550403

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.09	10.75	-45.02	2	5	1	46	404.534	3	↓ MOL2 SDF SMILES Flexibase

14550905

Analogs

14550906
14550907
14550908

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.01	12.32	-47.26	2	7	1	83	419.505	3	↓ MOL2 SDF SMILES Flexibase

14550906

Analogs

14550907
14550908
14550905

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.01	11.56	-48.6	2	7	1	83	419.505	3	↓ MOL2 SDF SMILES Flexibase

14550907

Analogs

14550908
14550905
14550906

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.01	10.88	-48.17	2	7	1	83	419.505	3	↓ MOL2 SDF SMILES Flexibase

14550908

Analogs

14550905
14550906
14550907

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.01	12.14	-47.15	2	7	1	83	419.505	3	↓ MOL2 SDF SMILES Flexibase

14551439

Analogs

14551440
14551441
14551442
14480141
14480142

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-6-yl)carbonyl]- piperazine, 1-methyl-4-[(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)	2.06	11.61	-42.28	2	4	1	37	374.508	2	↓ MOL2 SDF SMILES Flexibase

14551440

Analogs

14551441
14551442
14480141
14480142
14480143

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-6-yl)carbonyl]- piperazine, 1-methyl-4-[(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)	2.06	10.95	-44.53	2	4	1	37	374.508	2	↓ MOL2 SDF SMILES Flexibase

14551441

Analogs

14551442
14480141
14480142
14480143
14480144

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-6-yl)carbonyl]- piperazine, 1-methyl-4-[(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)	2.06	10.33	-44.94	2	4	1	37	374.508	2	↓ MOL2 SDF SMILES Flexibase

14551442

Analogs

14551439
14551440
14551441
14480141
14480142

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-6-yl)carbonyl]- piperazine, 1-methyl-4-[(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)	2.06	11.35	-43.56	2	4	1	37	374.508	2	↓ MOL2 SDF SMILES Flexibase

14552081

Analogs

14552082
14552083
14552084

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.49	12.62	-45.7	2	4	1	37	420.602	3	↓ MOL2 SDF SMILES Flexibase

14552082

Analogs

14552083
14552084
14552081

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.49	11.98	-44.83	2	4	1	37	420.602	3	↓ MOL2 SDF SMILES Flexibase

14552083

Analogs

14552084
14552081
14552082

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.49	11.23	-43.69	2	4	1	37	420.602	3	↓ MOL2 SDF SMILES Flexibase

14552084

Analogs

14552081
14552082
14552083

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-6-yl]carbonyl]- piperazine, 1-methyl-4-[[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)	2.49	12.49	-44.47	2	4	1	37	420.602	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243823
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 = 243823 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243823&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": "243823"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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