ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

14549663

Analogs

14549664
14549665
14549666

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[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)	3.48	6.18	-12.04	1	5	0	59	414.502	3	↓ MOL2 SDF SMILES Flexibase

14549664

Analogs

14549665
14549666
14549663

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[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)	3.48	7.24	-10.45	1	5	0	59	414.502	3	↓ MOL2 SDF SMILES Flexibase

14549665

Analogs

14549666
14549663
14549664

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[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)	3.48	7.43	-11.51	1	5	0	59	414.502	3	↓ MOL2 SDF SMILES Flexibase

14549666

Analogs

14549663
14549664
14549665

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[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)	3.48	6.76	-13.01	1	5	0	59	414.502	3	↓ MOL2 SDF SMILES Flexibase

14550244

Analogs

14550245
14550246
14550247

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.35	5.4	-11.86	1	6	0	68	426.538	4	↓ MOL2 SDF SMILES Flexibase

14550245

Analogs

14550246
14550247
14550244

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.35	6.15	-11.54	1	6	0	68	426.538	4	↓ MOL2 SDF SMILES Flexibase

14550246

Analogs

14550247
14550244
14550245

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.35	6.65	-10.97	1	6	0	68	426.538	4	↓ MOL2 SDF SMILES Flexibase

14550247

Analogs

14550244
14550245
14550246

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-(3-methoxyphenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.35	5.99	-11.73	1	6	0	68	426.538	4	↓ MOL2 SDF SMILES Flexibase

14550791

Analogs

14550792
14550793
14550794

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.28	6.78	-18.73	1	8	0	104	441.509	4	↓ MOL2 SDF SMILES Flexibase

14550792

Analogs

14550793
14550794
14550791

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.28	7.5	-17.56	1	8	0	104	441.509	4	↓ MOL2 SDF SMILES Flexibase

14550793

Analogs

14550794
14550791
14550792

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.28	8.02	-15.29	1	8	0	104	441.509	4	↓ MOL2 SDF SMILES Flexibase

14550794

Analogs

14550791
14550792
14550793

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-(4-nitrophenyl)-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.28	7.36	-17.7	1	8	0	104	441.509	4	↓ MOL2 SDF SMILES Flexibase

14551293

Analogs

14551294
14551295
14551296
14458408
14458409

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- morpholine, 4-[(3a,4,5,9b-tetrah…

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	6.12	-11.02	1	5	0	59	396.512	3	↓ MOL2 SDF SMILES Flexibase

14551294

Analogs

14458408
14458409
14458410
14458411
14462808

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- morpholine, 4-[(3a,4,5,9b-tetrah…

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	6.84	-11.16	1	5	0	59	396.512	3	↓ MOL2 SDF SMILES Flexibase

14551295

Analogs

14458408
14458409
14458410
14458411
14462808

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- morpholine, 4-[(3a,4,5,9b-tetrah…

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	7.35	-9.82	1	5	0	59	396.512	3	↓ MOL2 SDF SMILES Flexibase

14551296

Analogs

14458408
14458409
14458410
14458411
14462808

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[(3a,4,5,9b-tetrahydro-4-phenyl-3H-cyclopenta[c]quinolin-8-yl)sulfonyl]- morpholine, 4-[(3a,4,5,9b-tetrah…

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	6.68	-10.9	1	5	0	59	396.512	3	↓ MOL2 SDF SMILES Flexibase

14551911

Analogs

14551912
14551913
14551914

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.75	7.13	-13.78	1	5	0	59	442.606	4	↓ MOL2 SDF SMILES Flexibase

14551912

Analogs

14551913
14551914
14551911

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.75	7.85	-12.1	1	5	0	59	442.606	4	↓ MOL2 SDF SMILES Flexibase

14551913

Analogs

14551914
14551911
14551912

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.75	8.37	-10.96	1	5	0	59	442.606	4	↓ MOL2 SDF SMILES Flexibase

14551914

Analogs

14551911
14551912
14551913

Draw Identity 99% 90% 80% 70%

Popular Name: morpholine, 4-[[3a,4,5,9b-tetrahydro-4-[4-(methylthio)phenyl]-3H-cyclopenta[c]quinolin-8-yl]sulfonyl]- morpholine, 4-[[3a,4,5,9b-tetrah…

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)	3.75	7.71	-12.24	1	5	0	59	442.606	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243758
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 = 243758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243758&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": "243758"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results