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

9560912

Analogs

9560913
9560914
9560915
9560964
9560965

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(2-methoxyethyl)-N-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxam N-benzyl-2-(2-methoxyethyl)-N-me…

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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)	3.22	14.46	-13.74	0	6	0	55	481.596	7	↓ MOL2 SDF SMILES Flexibase

9560913

Analogs

9560914
9560915
9560964
9560965
9560966

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(2-methoxyethyl)-N-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxam N-benzyl-2-(2-methoxyethyl)-N-me…

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)	3.22	15.64	-16.39	0	6	0	55	481.596	7	↓ MOL2 SDF SMILES Flexibase

9560914

Analogs

9560915
9560964
9560965
9560966
9560967

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(2-methoxyethyl)-N-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxam N-benzyl-2-(2-methoxyethyl)-N-me…

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)	3.22	15.26	-20.1	0	6	0	55	481.596	7	↓ MOL2 SDF SMILES Flexibase

9560915

Analogs

9560964
9560965
9560966
9560967
9560980

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(2-methoxyethyl)-N-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxam N-benzyl-2-(2-methoxyethyl)-N-me…

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)	3.22	14.61	-18.67	0	6	0	55	481.596	7	↓ MOL2 SDF SMILES Flexibase

9560960

Analogs

9560961
9560962
9560963

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4 N-[(4-fluorophenyl)methyl]-2-(2-…

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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)	3.14	12.81	-16.06	1	6	0	64	485.559	7	↓ MOL2 SDF SMILES Flexibase

9560961

Analogs

9560962
9560963
9560960

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4 N-[(4-fluorophenyl)methyl]-2-(2-…

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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)	3.14	12.8	-15.17	1	6	0	64	485.559	7	↓ MOL2 SDF SMILES Flexibase

9560962

Analogs

9560963
9560960
9560961

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4 N-[(4-fluorophenyl)methyl]-2-(2-…

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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)	3.14	13.72	-15.27	1	6	0	64	485.559	7	↓ MOL2 SDF SMILES Flexibase

9560963

Analogs

9560960
9560962
9560961

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4 N-[(4-fluorophenyl)methyl]-2-(2-…

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)	3.14	13.35	-15.14	1	6	0	64	485.559	7	↓ MOL2 SDF SMILES Flexibase

9561094

Analogs

9561095
9561096
9561097

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline- 2-(2-methoxyethyl)-N-[(4-methoxy…

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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)	3.03	12.04	-16	1	7	0	73	497.595	8	↓ MOL2 SDF SMILES Flexibase

9561095

Analogs

9561096
9561097
9561094

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline- 2-(2-methoxyethyl)-N-[(4-methoxy…

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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)	3.03	12.03	-15.54	1	7	0	73	497.595	8	↓ MOL2 SDF SMILES Flexibase

9561096

Analogs

9561097
9561094
9561095

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline- 2-(2-methoxyethyl)-N-[(4-methoxy…

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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)	3.03	12.95	-16.03	1	7	0	73	497.595	8	↓ MOL2 SDF SMILES Flexibase

9561097

Analogs

9561094
9561095
9561096

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline- 2-(2-methoxyethyl)-N-[(4-methoxy…

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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)	3.03	12.58	-15.79	1	7	0	73	497.595	8	↓ MOL2 SDF SMILES Flexibase

9561130

Analogs

9561131
9561132
9561133
9561134
9561135

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4- N-[(4-ethylphenyl)methyl]-2-(2-m…

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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)	4.08	12.11	-10.48	1	6	0	67	495.623	8	↓ MOL2 SDF SMILES Flexibase

9561131

Analogs

9561132
9561133
9561134
9561135
9561136

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4- N-[(4-ethylphenyl)methyl]-2-(2-m…

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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)	4.08	11.05	-8.52	1	6	0	67	495.623	8	↓ MOL2 SDF SMILES Flexibase

9561132

Analogs

9561133
9561134
9561135
9561136
9561137

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4- N-[(4-ethylphenyl)methyl]-2-(2-m…

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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)	4.08	11.21	-14.4	1	6	0	67	495.623	8	↓ MOL2 SDF SMILES Flexibase

9561133

Analogs

9561134
9561135
9561136
9561137
9561130

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4- N-[(4-ethylphenyl)methyl]-2-(2-m…

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)	4.08	10.35	-16.1	1	6	0	67	495.623	8	↓ MOL2 SDF SMILES Flexibase

9561134

Analogs

9561135
9561136
9561137
9561130
9561131

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(p-tolylmethyl)-3,4-dihydroisoquinoline-4-carboxam 2-(2-methoxyethyl)-3-(1-methylin…

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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)	3.42	12.68	-11.5	1	6	0	64	481.596	7	↓ MOL2 SDF SMILES Flexibase

9561135

Analogs

9561136
9561137
9561130
9561131
9561132

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(p-tolylmethyl)-3,4-dihydroisoquinoline-4-carboxam 2-(2-methoxyethyl)-3-(1-methylin…

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)	3.42	14.33	-16.49	1	6	0	64	481.596	7	↓ MOL2 SDF SMILES Flexibase

9561136

Analogs

9561137
9561130
9561131
9561132
9561133

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(p-tolylmethyl)-3,4-dihydroisoquinoline-4-carboxam 2-(2-methoxyethyl)-3-(1-methylin…

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)	3.42	13.48	-12.92	1	6	0	64	481.596	7	↓ MOL2 SDF SMILES Flexibase

9561137

Analogs

9561130
9561131
9561132
9561133
9561134

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(p-tolylmethyl)-3,4-dihydroisoquinoline-4-carboxam 2-(2-methoxyethyl)-3-(1-methylin…

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)	3.42	13.75	-16.8	1	6	0	64	481.596	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7677
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 = 7677 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7677&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": "7677"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results