UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9560912
9560912
9560913
9560913
9560914
9560914
9560915
9560915
9560964
9560964

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Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-sec-butyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 10.68 -11.47 1 6 0 64 433.552 7 ↓

Analogs

9560912
9560912
9560913
9560913
9560914
9560914
9560915
9560915
9560964
9560964

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-sec-butyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 10.65 -11.41 1 6 0 64 433.552 7 ↓

Analogs

9560912
9560912
9560913
9560913
9560914
9560914
9560915
9560915
9560964
9560964

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-sec-butyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 12.44 -17.13 1 6 0 64 433.552 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-sec-butyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 12.43 -17.15 1 6 0 64 433.552 7 ↓

Analogs

9560965
9560965
9560966
9560966
9560967
9560967
9560980
9560980
9560981
9560981

Draw Identity 99% 90% 80% 70%

Popular Name: N,2-bis(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N,2-bis(2-methoxyethyl)-3-(1-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 8.81 -15.66 1 7 0 73 435.524 8 ↓

Analogs

9560966
9560966
9560967
9560967
9560980
9560980
9560981
9560981
9560982
9560982

Draw Identity 99% 90% 80% 70%

Popular Name: N,2-bis(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N,2-bis(2-methoxyethyl)-3-(1-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 8.81 -16.08 1 7 0 73 435.524 8 ↓

Analogs

9560967
9560967
9560980
9560980
9560981
9560981
9560982
9560982
9560983
9560983

Draw Identity 99% 90% 80% 70%

Popular Name: N,2-bis(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N,2-bis(2-methoxyethyl)-3-(1-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 9.73 -14.99 1 7 0 73 435.524 8 ↓

Analogs

9560980
9560980
9560981
9560981
9560982
9560982
9560983
9560983
9561026
9561026

Draw Identity 99% 90% 80% 70%

Popular Name: N,2-bis(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N,2-bis(2-methoxyethyl)-3-(1-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 9.35 -15.15 1 7 0 73 435.524 8 ↓

Analogs

9561130
9561130
9561131
9561131
9561132
9561132
9561133
9561133
9561134
9561134

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Popular Name: N,N-diethyl-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N,N-diethyl-2-(2-methoxyethyl)-3…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 11.81 -11.79 0 6 0 55 433.552 7 ↓

Analogs

34858669
34858669
9560912
9560912
9560913
9560913
9560914
9560914

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N,N-diethyl-2-(2-methoxyethyl)-3…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 13.66 -13.44 0 6 0 55 433.552 7 ↓

Analogs

34858669
34858669
9560912
9560912
9560913
9560913
9560914
9560914

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N,N-diethyl-2-(2-methoxyethyl)-3…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 12.74 -15.13 0 6 0 55 433.552 7 ↓

Analogs

34858669
34858669
9560912
9560912
9560913
9560913
9560914
9560914

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N,N-diethyl-2-(2-methoxyethyl)-3…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 11.41 -17.27 0 6 0 55 433.552 7 ↓

Analogs

9561079
9561079
9561080
9561080
9561081
9561081
9560964
9560964
9560965
9560965

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-isopentyl-2-(2-methoxyethyl)-3…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 11.04 -11.59 1 6 0 64 447.579 8 ↓

Analogs

9561080
9561080
9561081
9561081
9561078
9561078
9560964
9560964
9560965
9560965

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-isopentyl-2-(2-methoxyethyl)-3…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 12.7 -17.02 1 6 0 64 447.579 8 ↓

Analogs

9561081
9561081
9561078
9561078
9561079
9561079
9560964
9560964

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-isopentyl-2-(2-methoxyethyl)-3…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 11.85 -13.43 1 6 0 64 447.579 8 ↓

Analogs

9561078
9561078
9561079
9561079
9561080
9561080
9560964
9560964

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide N-isopentyl-2-(2-methoxyethyl)-3…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 12.22 -16.98 1 6 0 64 447.579 8 ↓

Parameters Provided:

ring.id = 7676
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 = 7676 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7676&filter.purchasability=annotated

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