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

14549695

Analogs

14549696
14549697
14549698

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]-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)	3.53	7.11	-10.05	1	5	0	53	427.545	3	↓ MOL2 SDF SMILES Flexibase

14549696

Analogs

14549697
14549698
14549695

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]-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)	3.53	6.63	-11.57	1	5	0	53	427.545	3	↓ MOL2 SDF SMILES Flexibase

14549697

Analogs

14549698
14549695
14549696

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]-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)	3.53	7.29	-10.3	1	5	0	53	427.545	3	↓ MOL2 SDF SMILES Flexibase

14549698

Analogs

14549695
14549696
14549697

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]-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)	3.53	7.33	-10.12	1	5	0	53	427.545	3	↓ MOL2 SDF SMILES Flexibase

14550283

Analogs

14550284
14550285
14550286

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	3.40	6.34	-10.1	1	6	0	62	439.581	4	↓ MOL2 SDF SMILES Flexibase

14550284

Analogs

14550285
14550286
14550283

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	3.40	5.87	-12.51	1	6	0	62	439.581	4	↓ MOL2 SDF SMILES Flexibase

14550285

Analogs

14550286
14550283
14550284

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	3.40	6.53	-10.22	1	6	0	62	439.581	4	↓ MOL2 SDF SMILES Flexibase

14550286

Analogs

14550283
14550284
14550285

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	3.40	6.56	-10.09	1	6	0	62	439.581	4	↓ MOL2 SDF SMILES Flexibase

14550815

Analogs

14550816
14550817
14550818

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	3.32	7.76	-14.3	1	8	0	98	454.552	4	↓ MOL2 SDF SMILES Flexibase

14550816

Analogs

14550817
14550818
14550815

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	3.32	7.28	-15.74	1	8	0	98	454.552	4	↓ MOL2 SDF SMILES Flexibase

14550817

Analogs

14550818
14550815
14550816

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	3.32	7.94	-14.33	1	8	0	98	454.552	4	↓ MOL2 SDF SMILES Flexibase

14550818

Analogs

14550815
14550816
14550817

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- 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)	3.32	7.98	-14.09	1	8	0	98	454.552	4	↓ MOL2 SDF SMILES Flexibase

14551329

Analogs

14551330
14551331
14551332
14458448
14458449

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- 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)	3.36	7.04	-8.86	1	5	0	53	409.555	3	↓ MOL2 SDF SMILES Flexibase

14551330

Analogs

14551331
14551332
14551329
14458448
14458449

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- 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)	3.36	6.56	-10.1	1	5	0	53	409.555	3	↓ MOL2 SDF SMILES Flexibase

14551331

Analogs

14551332
14551329
14551330
14458448
14458449

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- 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)	3.36	7.23	-9.05	1	5	0	53	409.555	3	↓ MOL2 SDF SMILES Flexibase

14551332

Analogs

14551329
14551330
14551331
14458448
14458449

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-methyl-4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- 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)	3.36	7.26	-9.05	1	5	0	53	409.555	3	↓ MOL2 SDF SMILES Flexibase

14551955

Analogs

14551956
14551957
14551958

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-8-yl]sulfonyl]- 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)	3.80	8.07	-10.05	1	5	0	53	455.649	4	↓ MOL2 SDF SMILES Flexibase

14551956

Analogs

14551957
14551958
14551955

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-8-yl]sulfonyl]- 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)	3.80	7.59	-11.21	1	5	0	53	455.649	4	↓ MOL2 SDF SMILES Flexibase

14551957

Analogs

14551958
14551955
14551956

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-8-yl]sulfonyl]- 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)	3.80	8.25	-10.28	1	5	0	53	455.649	4	↓ MOL2 SDF SMILES Flexibase

14551958

Analogs

14551955
14551956
14551957

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-8-yl]sulfonyl]- 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)	3.80	8.28	-10.13	1	5	0	53	455.649	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243770
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 = 243770 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243770&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": "243770"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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