ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13672015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5790	0.29	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1990	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	5790	0.29	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	1990	0.32	Binding ≤ 10μM

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)	3.37	7.99	-10.81	1	5	0	68	338.407	5	↓ MOL2 SDF SMILES Flexibase

57935847

Analogs

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Popular Name: 8-methyl-2,3,4,5-tetrahydro-2-benzazepin-1-one 8-methyl-2,3,4,5-tetrahydro-2-be…

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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)	2.07	4.23	-8.69	1	2	0	29	175.231	0	↓ MOL2 SDF SMILES Flexibase

60119470

Analogs

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Popular Name: (4R)-2-amino-4-(4-chlorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine- (4R)-2-amino-4-(4-chlorophenyl)-…

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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)	3.67	5.56	-48.19	5	6	1	101	427.887	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	5.63	-13.85	4	6	0	99	426.879	3	↓ MOL2 SDF SMILES Flexibase

60119473

Analogs

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Popular Name: (4S)-2-amino-4-(4-chlorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine- (4S)-2-amino-4-(4-chlorophenyl)-…

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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)	3.67	6.5	-44.04	5	6	1	101	427.887	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.34	-10.69	4	6	0	99	426.879	3	↓ MOL2 SDF SMILES Flexibase

60119488

Analogs

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Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine-3 (4R)-2-amino-1-(4-fluorophenyl)-…

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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)	2.95	6.49	-51.7	5	9	1	147	438.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	6.51	-13.91	4	9	0	145	437.431	4	↓ MOL2 SDF SMILES Flexibase

60119490

Analogs

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Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine-3 (4S)-2-amino-1-(4-fluorophenyl)-…

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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)	2.95	6.69	-54.1	5	9	1	147	438.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	6.53	-14.89	4	9	0	145	437.431	4	↓ MOL2 SDF SMILES Flexibase

60119637

Analogs

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Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-5-oxo-4-phenyl-4,6,7,9-tetrahydropyrido[3,2-c]azepine-3 (4S)-2-amino-1-(4-fluorophenyl)-…

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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)	3.88	6.73	-39.26	5	6	1	101	421.496	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	6.71	-9.67	4	6	0	99	420.488	3	↓ MOL2 SDF SMILES Flexibase

60119640

Analogs

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Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-5-oxo-4-phenyl-4,6,7,9-tetrahydropyrido[3,2-c]azepine-3 (4R)-2-amino-1-(4-fluorophenyl)-…

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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)	3.88	5.89	-45.06	5	6	1	101	421.496	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	5.96	-13.24	4	6	0	99	420.488	3	↓ MOL2 SDF SMILES Flexibase

60119641

Analogs

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Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,9-tetrahydropyrido[3,2-c] (4S)-2-amino-1-(4-fluorophenyl)-…

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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)	3.84	7.44	-51.05	5	9	1	147	466.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	7.43	-13.23	4	9	0	145	465.485	4	↓ MOL2 SDF SMILES Flexibase

60119645

Analogs

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Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,9-tetrahydropyrido[3,2-c] (4R)-2-amino-1-(4-fluorophenyl)-…

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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)	3.84	6.6	-53.19	5	9	1	147	466.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	6.67	-14.19	4	9	0	145	465.485	4	↓ MOL2 SDF SMILES Flexibase

65491315

Analogs

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Popular Name: (3aS)-2-[(1S)-isochroman-1-yl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-[(1S)-isochroman-1-yl]-7…

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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)	2.43	5.52	-16.82	2	5	0	67	311.385	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.3	-28.89	3	5	1	68	312.393	1	↓ MOL2 SDF SMILES Flexibase

65491318

Analogs

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Popular Name: (3aS)-2-[(1R)-isochroman-1-yl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-[(1R)-isochroman-1-yl]-7…

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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)	2.43	4.62	-20.76	2	5	0	67	311.385	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.32	-32.85	3	5	1	68	312.393	1	↓ MOL2 SDF SMILES Flexibase

65491939

Analogs

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Popular Name: (3aS)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5- (3aS)-2-[[4-(2-methoxyethyl)-1,2…

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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)	0.48	4.64	-22.64	2	8	0	98	318.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	5.06	-39.37	3	8	1	99	319.389	5	↓ MOL2 SDF SMILES Flexibase

65492474

Analogs

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Popular Name: (3aS)-7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-7,7-dimethyl-2-(3-pyrrolid…

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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)	1.78	5.91	-45.96	3	5	1	62	291.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.3	-94.64	4	5	2	63	292.427	4	↓ MOL2 SDF SMILES Flexibase

65492831

Analogs

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Popular Name: (3aR,7R)-2-(ethoxymethyl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR,7R)-2-(ethoxymethyl)-7-(3-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)	2.17	3.97	-16.46	2	6	0	76	315.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	4.42	-36.98	3	6	1	77	316.381	5	↓ MOL2 SDF SMILES Flexibase

65492833

Analogs

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Popular Name: (3aR,7S)-2-(ethoxymethyl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR,7S)-2-(ethoxymethyl)-7-(3-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)	2.17	3.96	-16.49	2	6	0	76	315.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	4.42	-36.97	3	6	1	77	316.381	5	↓ MOL2 SDF SMILES Flexibase

65492857

Analogs

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Popular Name: (3aR,7R)-7-(4-chlorophenyl)-2-(1-methoxy-1-methyl-ethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin (3aR,7R)-7-(4-chlorophenyl)-2-(1…

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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)	3.25	5.08	-16.91	2	5	0	67	333.819	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	5.47	-33.48	3	5	1	68	334.827	3	↓ MOL2 SDF SMILES Flexibase

65492859

Analogs

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Popular Name: (3aR,7S)-7-(4-chlorophenyl)-2-(1-methoxy-1-methyl-ethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin (3aR,7S)-7-(4-chlorophenyl)-2-(1…

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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)	3.25	5.08	-17.08	2	5	0	67	333.819	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	5.47	-33.61	3	5	1	68	334.827	3	↓ MOL2 SDF SMILES Flexibase

65493728

Analogs

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Popular Name: (3aR)-2-(2-cyclopentylethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-(2-cyclopentylethyl)-5,6…

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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)	2.25	5.14	-18.15	2	4	0	58	247.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.55	-34.32	3	4	1	59	248.35	3	↓ MOL2 SDF SMILES Flexibase

65494038

Analogs

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Popular Name: (7R)-2-(1-isopropylimidazol-2-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[4,5-c]azepin-4-o (7R)-2-(1-isopropylimidazol-2-yl…

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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)	2.97	7.15	-17.34	2	7	0	85	365.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.59	-35.16	3	7	1	86	366.445	4	↓ MOL2 SDF SMILES Flexibase

65494042

Analogs

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Popular Name: (7S)-2-(1-isopropylimidazol-2-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[4,5-c]azepin-4-o (7S)-2-(1-isopropylimidazol-2-yl…

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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)	2.97	7.15	-17.35	2	7	0	85	365.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.59	-35.19	3	7	1	86	366.445	4	↓ MOL2 SDF SMILES Flexibase

65494705

Analogs

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Popular Name: (3aS,7S)-7-(4-chlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]a (3aS,7S)-7-(4-chlorophenyl)-2-[2…

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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)	2.42	6.81	-20.7	2	6	0	78	372.856	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.2	-41.63	3	6	1	79	373.864	4	↓ MOL2 SDF SMILES Flexibase

65494708

Analogs

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Popular Name: (3aS,7R)-7-(4-chlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]a (3aS,7R)-7-(4-chlorophenyl)-2-[2…

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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)	2.42	6.81	-20.5	2	6	0	78	372.856	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.2	-41.61	3	6	1	79	373.864	4	↓ MOL2 SDF SMILES Flexibase

65494812

Analogs

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Popular Name: 2-(1,3-dimethylpyrazol-4-yl)-7,7-dimethyl-3,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one 2-(1,3-dimethylpyrazol-4-yl)-7,7…

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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)	1.51	3.67	-22.34	2	6	0	76	273.34	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	3.84	-34.9	3	6	1	77	274.348	1	↓ MOL2 SDF SMILES Flexibase

65495182

Analogs

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Popular Name: (2S)-2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-2,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (2S)-2-[3-(2-methoxyethyl)imidaz…

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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)	0.83	4.3	-20.55	2	7	0	85	303.366	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	4.82	-43.19	3	7	1	86	304.374	4	↓ MOL2 SDF SMILES Flexibase

65496317

Analogs

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Popular Name: (3aR)-2-[2-(2-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-[2-(2-methylimidazol-1-y…

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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)	1.61	6.65	-24.95	2	6	0	76	307.357	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.12	-33.16	3	6	1	77	308.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	7.32	-80.39	4	6	2	78	309.373	2	↓ MOL2 SDF SMILES Flexibase

65498903

Analogs

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Popular Name: (3aR)-2-(methoxymethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-(methoxymethyl)-5,6,7,8-…

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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)	-0.03	0.28	-16.65	2	5	0	67	195.222	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.03	0.74	-33.83	3	5	1	68	196.23	2	↓ MOL2 SDF SMILES Flexibase

65498992

Analogs

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Popular Name: (3aR)-2-chroman-6-yl-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-chroman-6-yl-5,6,7,8-tet…

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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)	2.57	4.79	-20	2	5	0	67	283.331	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.22	-32.98	3	5	1	68	284.339	1	↓ MOL2 SDF SMILES Flexibase

65501717

Analogs

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Popular Name: (3aS)-2-[(R)-(2-chlorophenyl)-hydroxy-methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4 (3aS)-2-[(R)-(2-chlorophenyl)-hy…

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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)	2.45	2.87	-15.74	3	5	0	78	319.792	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	3.56	-29.99	4	5	1	79	320.8	2	↓ MOL2 SDF SMILES Flexibase

65501722

Analogs

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Popular Name: (3aS)-2-[(S)-(2-chlorophenyl)-hydroxy-methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4 (3aS)-2-[(S)-(2-chlorophenyl)-hy…

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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)	2.45	3.15	-19.28	3	5	0	78	319.792	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	3.53	-34.36	4	5	1	79	320.8	2	↓ MOL2 SDF SMILES Flexibase

65502702

Analogs

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Popular Name: (3aR,7R)-7-(2-methoxyphenyl)-2-(3-methyl-4-pyridyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-on (3aR,7R)-7-(2-methoxyphenyl)-2-(…

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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)	2.50	6.34	-18.2	2	6	0	80	348.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.81	-42.26	3	6	1	81	349.414	3	↓ MOL2 SDF SMILES Flexibase

65502706

Analogs

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Popular Name: (3aR,7S)-7-(2-methoxyphenyl)-2-(3-methyl-4-pyridyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-on (3aR,7S)-7-(2-methoxyphenyl)-2-(…

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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)	2.50	6.34	-18.15	2	6	0	80	348.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.81	-42.27	3	6	1	81	349.414	3	↓ MOL2 SDF SMILES Flexibase

65503124

Analogs

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Popular Name: 5-[(3aR,7R)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-2-yl]-N-methyl-fur 5-[(3aR,7R)-7-(2-methoxyphenyl)-…

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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)	1.93	3.33	-19.97	3	8	0	109	380.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	3.77	-38.67	4	8	1	110	381.412	4	↓ MOL2 SDF SMILES Flexibase

65503132

Analogs

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Popular Name: 5-[(3aR,7S)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-2-yl]-N-methyl-fur 5-[(3aR,7S)-7-(2-methoxyphenyl)-…

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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)	1.93	3.33	-19.98	3	8	0	109	380.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	3.77	-38.71	4	8	1	110	381.412	4	↓ MOL2 SDF SMILES Flexibase

65503562

Analogs

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Popular Name: (3aR)-2-(2-isopropoxyethyl)-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aR)-2-(2-isopropoxyethyl)-7,7-…

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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)	1.80	3.84	-32.92	3	5	1	68	266.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	3.44	-16.98	2	5	0	67	265.357	4	↓ MOL2 SDF SMILES Flexibase

65503898

Analogs

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Popular Name: (3aR)-2-(4-pyridylmethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-(4-pyridylmethyl)-5,6,7,…

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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)	0.69	3.01	-21.81	2	5	0	71	242.282	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.43	-40.96	3	5	1	72	243.29	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.47	-44.45	3	5	1	72	243.29	2	↓ MOL2 SDF SMILES Flexibase

65505523

Analogs

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Popular Name: (3aS)-7,7-dimethyl-2-[[2-(3-pyridyl)thiazol-4-yl]methyl]-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-o (3aS)-7,7-dimethyl-2-[[2-(3-pyri…

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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)	2.88	4.73	-22.72	2	6	0	84	353.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	5.13	-35.58	3	6	1	85	354.459	3	↓ MOL2 SDF SMILES Flexibase

65505746

Analogs

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Popular Name: (3aS,7S)-7-(4-fluorophenyl)-2-thiazol-2-yl-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aS,7S)-7-(4-fluorophenyl)-2-th…

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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)	3.04	4.86	-18.69	2	5	0	71	328.372	2	↓ MOL2 SDF SMILES Flexibase

65505748

Analogs

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Popular Name: (3aS,7R)-7-(4-fluorophenyl)-2-thiazol-2-yl-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aS,7R)-7-(4-fluorophenyl)-2-th…

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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)	3.04	4.86	-18.69	2	5	0	71	328.372	2	↓ MOL2 SDF SMILES Flexibase

65505769

Analogs

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Popular Name: (3aS)-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepi (3aS)-2-[3-(methoxymethyl)-1,2,4…

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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)	0.85	-0.63	-20.8	2	8	0	106	291.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	-0.2	-34.18	3	8	1	107	292.319	3	↓ MOL2 SDF SMILES Flexibase

65507238

Analogs

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Popular Name: (2R,7R)-2-(3-ethylimidazol-4-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[4,5-c]azepin-4-on (2R,7R)-2-(3-ethylimidazol-4-yl)…

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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)	2.17	7.14	-23.42	2	7	0	85	351.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.64	-43.45	3	7	1	86	352.418	4	↓ MOL2 SDF SMILES Flexibase

65507240

Analogs

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Popular Name: (2R,7S)-2-(3-ethylimidazol-4-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[4,5-c]azepin-4-on (2R,7S)-2-(3-ethylimidazol-4-yl)…

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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)	2.17	7.15	-23.53	2	7	0	85	351.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.56	-43.37	3	7	1	86	352.418	4	↓ MOL2 SDF SMILES Flexibase

65507545

Analogs

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Popular Name: (3aS)-2-[2-(dimethylaminomethyl)phenyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-[2-(dimethylaminomethyl)…

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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)	2.67	7.76	-29.36	3	5	1	62	313.425	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.46	-9.66	2	5	0	61	312.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.05	-96.6	4	5	2	63	314.433	3	↓ MOL2 SDF SMILES Flexibase

65507696

Analogs

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Popular Name: (3aR)-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-(4-fluorophenyl)-5,6,7,8…

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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)	2.19	4.25	-18.96	2	4	0	58	245.257	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	4.66	-34.87	3	4	1	59	246.265	1	↓ MOL2 SDF SMILES Flexibase

65507723

Analogs

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Popular Name: (3aS)-2-(indol-1-ylmethyl)-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-(indol-1-ylmethyl)-7,7-d…

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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)	2.79	6.96	-23.47	2	5	0	63	308.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	7.38	-41.49	3	5	1	64	309.393	2	↓ MOL2 SDF SMILES Flexibase

65508004

Analogs

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Popular Name: (3aS)-7,7-dimethyl-2-[(2R)-tetrahydrofuran-2-yl]-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-7,7-dimethyl-2-[(2R)-tetra…

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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)	1.25	2.15	-19.55	2	5	0	67	249.314	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	2.59	-31.93	3	5	1	68	250.322	1	↓ MOL2 SDF SMILES Flexibase

65508330

Analogs

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Popular Name: (3aR)-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]aze (3aR)-2-[(3-isopropyl-1,2,4-oxad…

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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)	2.00	2.16	-24.24	2	7	0	97	303.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	2.58	-39.83	3	7	1	98	304.374	3	↓ MOL2 SDF SMILES Flexibase

65508356

Analogs

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Popular Name: (3aS)-7,7-dimethyl-2-(4-pyridyl)-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-7,7-dimethyl-2-(4-pyridyl)…

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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)	1.62	3.29	-19.06	2	5	0	71	256.309	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	3.72	-34.9	3	5	1	72	257.317	1	↓ MOL2 SDF SMILES Flexibase

65508743

Analogs

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Popular Name: (5R)-5-[[(3aS,7S)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-2-yl]methyl] (5R)-5-[[(3aS,7S)-7-(2-methoxyph…

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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)	0.46	1.81	-23.99	4	9	0	133	381.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	2.22	-45.65	5	9	1	134	382.4	4	↓ MOL2 SDF SMILES Flexibase

65508745

Analogs

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Popular Name: (5R)-5-[[(3aS,7R)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-2-yl]methyl] (5R)-5-[[(3aS,7R)-7-(2-methoxyph…

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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)	0.46	1.81	-23.01	4	9	0	133	381.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	2.22	-45.13	5	9	1	134	382.4	4	↓ MOL2 SDF SMILES Flexibase

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filter.purchasability = annotated
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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations