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

9560634

Analogs

9560635
9560636
9560637

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.31	9.26	-10.91	2	7	0	87	440.503	6	↓ MOL2 SDF SMILES Flexibase

9560635

Analogs

9560636
9560637
9560634

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.31	10.68	-18.21	2	7	0	87	440.503	6	↓ MOL2 SDF SMILES Flexibase

9560636

Analogs

9560637
9560634
9560635

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.31	10.31	-15.12	2	7	0	87	440.503	6	↓ MOL2 SDF SMILES Flexibase

9560637

Analogs

9560634
9560635
9560636

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.31	9.39	-16.82	2	7	0	87	440.503	6	↓ MOL2 SDF SMILES Flexibase

9560824

Analogs

9560825
9560826
9560827

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-N-(4-methyl-2-pyridyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxam 3-(1H-indol-3-yl)-2-(2-methoxyet…

Find On: PubMed — Wikipedia — Google

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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)	2.71	9.91	-10.91	2	7	0	87	454.53	6	↓ MOL2 SDF SMILES Flexibase

9560825

Analogs

9560826
9560827
9560824

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-N-(4-methyl-2-pyridyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxam 3-(1H-indol-3-yl)-2-(2-methoxyet…

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)	2.71	11.29	-16.26	2	7	0	87	454.53	6	↓ MOL2 SDF SMILES Flexibase

9560826

Analogs

9560827
9560824
9560825

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-N-(4-methyl-2-pyridyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxam 3-(1H-indol-3-yl)-2-(2-methoxyet…

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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)	2.71	11.32	-17.78	2	7	0	87	454.53	6	↓ MOL2 SDF SMILES Flexibase

9560827

Analogs

9560824
9560825
9560826

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-indol-3-yl)-2-(2-methoxyethyl)-N-(4-methyl-2-pyridyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxam 3-(1H-indol-3-yl)-2-(2-methoxyet…

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)	2.71	10.01	-16.85	2	7	0	87	454.53	6	↓ MOL2 SDF SMILES Flexibase

9560856

Analogs

9560857
9560858
9560859

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 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)	2.38	11.78	-14.1	1	7	0	76	454.53	6	↓ MOL2 SDF SMILES Flexibase

9560857

Analogs

9560858
9560859
9560856

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 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)	2.38	12.31	-18.88	1	7	0	76	454.53	6	↓ MOL2 SDF SMILES Flexibase

9560858

Analogs

9560859
9560856
9560857

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 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)	2.38	13.23	-20.09	1	7	0	76	454.53	6	↓ MOL2 SDF SMILES Flexibase

9560859

Analogs

9560856
9560857
9560858

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(2-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide 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)	2.38	12.87	-19.49	1	7	0	76	454.53	6	↓ MOL2 SDF SMILES Flexibase

9561118

Analogs

9561119
9561120
9561121

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-(5-methyl-2-pyridyl)-1-oxo-3,4-dihydroisoquinoline-4-car 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)	2.83	11.61	-11.27	1	7	0	76	468.557	6	↓ MOL2 SDF SMILES Flexibase

9561119

Analogs

9561120
9561121
9561118

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-(5-methyl-2-pyridyl)-1-oxo-3,4-dihydroisoquinoline-4-car 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)	2.83	12.68	-17.11	1	7	0	76	468.557	6	↓ MOL2 SDF SMILES Flexibase

9561120

Analogs

9561121
9561118
9561119

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-(5-methyl-2-pyridyl)-1-oxo-3,4-dihydroisoquinoline-4-car 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)	2.83	13	-18.47	1	7	0	76	468.557	6	↓ MOL2 SDF SMILES Flexibase

9561121

Analogs

9561118
9561119
9561120

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-(5-methyl-2-pyridyl)-1-oxo-3,4-dihydroisoquinoline-4-car 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)	2.83	11.73	-16.96	1	7	0	76	468.557	6	↓ MOL2 SDF SMILES Flexibase

9561158

Analogs

9561159
9561160
9561161

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-pyridyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-car N-(5-chloro-2-pyridyl)-2-(2-meth…

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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)	3.41	11.13	-11.1	1	7	0	80	488.975	6	↓ MOL2 SDF SMILES Flexibase

9561159

Analogs

9561160
9561161
9561158

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-pyridyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-car N-(5-chloro-2-pyridyl)-2-(2-meth…

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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)	3.41	10.45	-12.4	1	7	0	80	488.975	6	↓ MOL2 SDF SMILES Flexibase

9561160

Analogs

9561161
9561158
9561159

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-pyridyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-car N-(5-chloro-2-pyridyl)-2-(2-meth…

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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)	3.41	10.04	-13.62	1	7	0	80	488.975	6	↓ MOL2 SDF SMILES Flexibase

9561161

Analogs

9561158
9561160
9561159

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-pyridyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-car N-(5-chloro-2-pyridyl)-2-(2-meth…

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)	3.41	10.25	-18.28	1	7	0	80	488.975	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7585
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 = 7585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7585&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": "7585"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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