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

14549969

Analogs

14549970
14549971
14549972

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]carbonyl]-4-methyl- piperidine, 1-[[4-(4-fluoropheny…

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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)	4.44	11.16	-12.88	1	3	0	32	390.502	2	↓ MOL2 SDF SMILES Flexibase

14549970

Analogs

14549971
14549972
14549969

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]carbonyl]-4-methyl- piperidine, 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)	4.44	11.71	-12.96	1	3	0	32	390.502	2	↓ MOL2 SDF SMILES Flexibase

14549971

Analogs

14549972
14549969
14549970

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]carbonyl]-4-methyl- piperidine, 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)	4.44	12.39	-9.82	1	3	0	32	390.502	2	↓ MOL2 SDF SMILES Flexibase

14549972

Analogs

14549969
14549970
14549971

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]carbonyl]-4-methyl- piperidine, 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)	4.44	12.14	-10.05	1	3	0	32	390.502	2	↓ MOL2 SDF SMILES Flexibase

14550565

Analogs

14550566
14550567
14550568

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.31	10.31	-10.91	1	4	0	42	402.538	3	↓ MOL2 SDF SMILES Flexibase

14550566

Analogs

14550567
14550568
14550565

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.31	10.92	-13.43	1	4	0	42	402.538	3	↓ MOL2 SDF SMILES Flexibase

14550567

Analogs

14550568
14550565
14550566

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.31	11.62	-10.56	1	4	0	42	402.538	3	↓ MOL2 SDF SMILES Flexibase

14550568

Analogs

14550565
14550566
14550567

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.31	11.09	-11.52	1	4	0	42	402.538	3	↓ MOL2 SDF SMILES Flexibase

14551065

Analogs

14551066
14551067
14551068
2999226
4844810

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.23	11.76	-17.82	1	6	0	78	417.509	3	↓ MOL2 SDF SMILES Flexibase

14551066

Analogs

14551067
14551068
2999226
4844810

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.23	12.27	-18.22	1	6	0	78	417.509	3	↓ MOL2 SDF SMILES Flexibase

14551067

Analogs

14551068
2999226
4844810

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.23	13	-14.5	1	6	0	78	417.509	3	↓ MOL2 SDF SMILES Flexibase

14551068

Analogs

2999226
4844810

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.23	12.76	-14.01	1	6	0	78	417.509	3	↓ MOL2 SDF SMILES Flexibase

14551599

Analogs

14551600
14551601
14551602
14480305
14480306

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)carbonyl]- piperidine, 4-methyl-1-[(3a,4,5,…

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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)	4.27	11.04	-10.55	1	3	0	32	372.512	2	↓ MOL2 SDF SMILES Flexibase

14551600

Analogs

14551601
14551602
14551599
14480305
14480306

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)carbonyl]- piperidine, 4-methyl-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)	4.27	11.63	-10.97	1	3	0	32	372.512	2	↓ MOL2 SDF SMILES Flexibase

14551601

Analogs

14551602
14480305
14480306
14480307
14480308

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)carbonyl]- piperidine, 4-methyl-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)	4.27	12.29	-9.46	1	3	0	32	372.512	2	↓ MOL2 SDF SMILES Flexibase

14551602

Analogs

14480305
14480306
14480307
14480308
14551599

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)carbonyl]- piperidine, 4-methyl-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)	4.27	12.15	-8.9	1	3	0	32	372.512	2	↓ MOL2 SDF SMILES Flexibase

14552245

Analogs

14552246
14552247
14552248

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.71	12.11	-11.6	1	3	0	32	418.606	3	↓ MOL2 SDF SMILES Flexibase

14552246

Analogs

14552247
14552248
14552245

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.71	12.63	-12.69	1	3	0	32	418.606	3	↓ MOL2 SDF SMILES Flexibase

14552247

Analogs

14552248
14552245
14552246

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.71	13.35	-10.26	1	3	0	32	418.606	3	↓ MOL2 SDF SMILES Flexibase

14552248

Analogs

14552245
14552246
14552247

Draw Identity 99% 90% 80% 70%

Popular Name: piperidine, 4-methyl-1-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-8-yl]carbonyl]- piperidine, 4-methyl-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)	4.71	13.11	-10.06	1	3	0	32	418.606	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243914
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 = 243914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243914&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": "243914"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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