ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

14550057

Analogs

14550058
14550059
14550060

Draw Identity 99% 90% 80% 70%

Popular Name: benzenepropanamide, N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]- benzenepropanamide, N-[4-(4-fluo…

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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)	5.82	12.12	-11.12	2	3	0	41	412.508	5	↓ MOL2 SDF SMILES Flexibase

14550058

Analogs

14550059
14550060
14550057

Draw Identity 99% 90% 80% 70%

Popular Name: benzenepropanamide, N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]- benzenepropanamide, N-[4-(4-fluo…

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)	5.82	12.68	-10.84	2	3	0	41	412.508	5	↓ MOL2 SDF SMILES Flexibase

14550059

Analogs

14550060
14550057
14550058

Draw Identity 99% 90% 80% 70%

Popular Name: benzenepropanamide, N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]- benzenepropanamide, N-[4-(4-fluo…

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)	5.82	13.34	-9.92	2	3	0	41	412.508	5	↓ MOL2 SDF SMILES Flexibase

14550060

Analogs

14550057
14550058
14550059

Draw Identity 99% 90% 80% 70%

Popular Name: benzenepropanamide, N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]- benzenepropanamide, N-[4-(4-fluo…

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)	5.82	12.83	-10.45	2	3	0	41	412.508	5	↓ MOL2 SDF SMILES Flexibase

14550653

Analogs

14550654
14550655
14550656
14550613
14550614

Draw Identity 99% 90% 80% 70%

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

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)	5.69	11.33	-11.54	2	4	0	50	424.544	6	↓ MOL2 SDF SMILES Flexibase

14550654

Analogs

14550655
14550656
14550653
14550613
14550614

Draw Identity 99% 90% 80% 70%

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

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)	5.69	12.06	-11.66	2	4	0	50	424.544	6	↓ MOL2 SDF SMILES Flexibase

14550655

Analogs

14550656
14550613
14550614
14550615
14550616

Draw Identity 99% 90% 80% 70%

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

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)	5.69	12.56	-9.97	2	4	0	50	424.544	6	↓ MOL2 SDF SMILES Flexibase

14550656

Analogs

14550613
14550614
14550615
14550616
14550653

Draw Identity 99% 90% 80% 70%

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

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)	5.69	11.87	-10.13	2	4	0	50	424.544	6	↓ MOL2 SDF SMILES Flexibase

14551137

Analogs

14551138
14551139
14551140

Draw Identity 99% 90% 80% 70%

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

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)	5.62	12.72	-15.26	2	6	0	87	439.515	6	↓ MOL2 SDF SMILES Flexibase

14551138

Analogs

14551139
14551140
14551137

Draw Identity 99% 90% 80% 70%

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

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)	5.62	13.26	-14.3	2	6	0	87	439.515	6	↓ MOL2 SDF SMILES Flexibase

14551139

Analogs

14551140
14551137
14551138

Draw Identity 99% 90% 80% 70%

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

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)	5.62	13.93	-13.48	2	6	0	87	439.515	6	↓ MOL2 SDF SMILES Flexibase

14551140

Analogs

14551137
14551138
14551139

Draw Identity 99% 90% 80% 70%

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

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)	5.62	13.42	-14.87	2	6	0	87	439.515	6	↓ MOL2 SDF SMILES Flexibase

14551679

Analogs

14551680
14551681
14551682

Draw Identity 99% 90% 80% 70%

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

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)	5.66	12.03	-9.47	2	3	0	41	394.518	5	↓ MOL2 SDF SMILES Flexibase

14551680

Analogs

14551681
14551682
14551679

Draw Identity 99% 90% 80% 70%

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

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)	5.66	12.61	-9.74	2	3	0	41	394.518	5	↓ MOL2 SDF SMILES Flexibase

14551681

Analogs

14551682
14551679
14551680

Draw Identity 99% 90% 80% 70%

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

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)	5.66	13.27	-9	2	3	0	41	394.518	5	↓ MOL2 SDF SMILES Flexibase

14551682

Analogs

14551679
14551680
14551681

Draw Identity 99% 90% 80% 70%

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

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)	5.66	12.75	-9.42	2	3	0	41	394.518	5	↓ MOL2 SDF SMILES Flexibase

14552333

Analogs

14552334
14552335
14552336

Draw Identity 99% 90% 80% 70%

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

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)	6.09	13.07	-10.58	2	3	0	41	440.612	6	↓ MOL2 SDF SMILES Flexibase

14552334

Analogs

14552335
14552336
14552333

Draw Identity 99% 90% 80% 70%

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

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)	6.09	13.76	-10.34	2	3	0	41	440.612	6	↓ MOL2 SDF SMILES Flexibase

14552335

Analogs

14552336
14552333
14552334

Draw Identity 99% 90% 80% 70%

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

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)	6.09	14.29	-9.95	2	3	0	41	440.612	6	↓ MOL2 SDF SMILES Flexibase

14552336

Analogs

14552333
14552334
14552335

Draw Identity 99% 90% 80% 70%

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

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)	6.09	13.61	-10.28	2	3	0	41	440.612	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243993
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 = 243993 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243993&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": "243993"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results