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ZINC Item

Suppliers, Protomers, & Similar Substances

54726993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-(3-isopropylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent (2S,4S)-4-(3-isopropylphenoxy)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	12.19	-24.99	0	6	0	81	366.465	6	↓ MOL2 SDF SMILES Flexibase

54726996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-(3-isopropylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent (2S,4R)-4-(3-isopropylphenoxy)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	12.3	-25.66	0	6	0	81	366.465	6	↓ MOL2 SDF SMILES Flexibase

54726998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-(3-isopropylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent (2R,4S)-4-(3-isopropylphenoxy)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	12.25	-25.69	0	6	0	81	366.465	6	↓ MOL2 SDF SMILES Flexibase

54727000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-(3-isopropylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent (2R,4R)-4-(3-isopropylphenoxy)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	12.13	-23.41	0	6	0	81	366.465	6	↓ MOL2 SDF SMILES Flexibase

54727010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-(2-isopropyl-5-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin (2S,4S)-4-(2-isopropyl-5-methyl-…

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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)	3.14	12.92	-24.23	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-(2-isopropyl-5-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin (2S,4R)-4-(2-isopropyl-5-methyl-…

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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)	3.14	13.03	-25.68	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-(2-isopropyl-5-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin (2R,4S)-4-(2-isopropyl-5-methyl-…

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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)	3.14	13	-25.09	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-(2-isopropyl-5-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin (2R,4R)-4-(2-isopropyl-5-methyl-…

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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)	3.14	12.86	-23.4	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-(3-tert-butylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pen (2S,4S)-4-(3-tert-butylphenoxy)-…

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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	12.6	-24.8	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-(3-tert-butylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pen (2S,4R)-4-(3-tert-butylphenoxy)-…

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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	12.71	-25.7	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-(3-tert-butylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pen (2R,4S)-4-(3-tert-butylphenoxy)-…

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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	12.67	-25.64	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-(3-tert-butylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pen (2R,4R)-4-(3-tert-butylphenoxy)-…

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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	12.54	-23.38	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-(5-isopropyl-2-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin (2S,4S)-4-(5-isopropyl-2-methyl-…

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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)	3.62	12.91	-23.84	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-(5-isopropyl-2-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin (2S,4R)-4-(5-isopropyl-2-methyl-…

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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)	3.62	13.01	-25.28	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-(5-isopropyl-2-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin (2R,4S)-4-(5-isopropyl-2-methyl-…

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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)	3.62	12.98	-24.75	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-(5-isopropyl-2-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin (2R,4R)-4-(5-isopropyl-2-methyl-…

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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)	3.62	12.84	-22.99	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

54727135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-(2-chloro-5-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3- (2S,4S)-4-(2-chloro-5-methyl-phe…

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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)	2.78	11.49	-27.15	0	6	0	81	372.856	5	↓ MOL2 SDF SMILES Flexibase

54727138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-(2-chloro-5-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3- (2S,4R)-4-(2-chloro-5-methyl-phe…

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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)	2.78	11.59	-28.47	0	6	0	81	372.856	5	↓ MOL2 SDF SMILES Flexibase

54727141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-(2-chloro-5-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3- (2R,4S)-4-(2-chloro-5-methyl-phe…

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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)	2.78	11.56	-27.83	0	6	0	81	372.856	5	↓ MOL2 SDF SMILES Flexibase

54727144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-(2-chloro-5-methyl-phenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3- (2R,4R)-4-(2-chloro-5-methyl-phe…

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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)	2.78	11.42	-26.26	0	6	0	81	372.856	5	↓ MOL2 SDF SMILES Flexibase

60320382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-oxo-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile (2R)-3-oxo-4-phenoxy-2-(6,7,8,9-…

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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)	1.36	9.83	-26.26	0	6	0	81	310.357	5	↓ MOL2 SDF SMILES Flexibase

41506041

Analogs

41506046
41506050
41506054

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-cyano-1-methyl-2-oxo-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propoxy 2-[(1S,3S)-3-cyano-1-methyl-2-ox…

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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)	1.43	10.68	-34.78	0	7	0	105	349.394	5	↓ MOL2 SDF SMILES Flexibase

41506046

Analogs

41506050
41506054
41506041

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3S)-3-cyano-1-methyl-2-oxo-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propoxy 2-[(1R,3S)-3-cyano-1-methyl-2-ox…

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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)	1.43	10.78	-35.44	0	7	0	105	349.394	5	↓ MOL2 SDF SMILES Flexibase

41506050

Analogs

41506054
41506041
41506046

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R)-3-cyano-1-methyl-2-oxo-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propoxy 2-[(1S,3R)-3-cyano-1-methyl-2-ox…

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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)	1.43	10.75	-34.54	0	7	0	105	349.394	5	↓ MOL2 SDF SMILES Flexibase

41506054

Analogs

41506041
41506046
41506050

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3R)-3-cyano-1-methyl-2-oxo-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propoxy 2-[(1R,3R)-3-cyano-1-methyl-2-ox…

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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)	1.43	10.61	-33.66	0	7	0	105	349.394	5	↓ MOL2 SDF SMILES Flexibase

41508989

Analogs

41508993
60851326
60851367
72678725
78380269

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(4-isopropylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanen (2S)-4-(4-isopropylphenoxy)-3-ox…

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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	11.78	-26.38	0	6	0	81	352.438	6	↓ MOL2 SDF SMILES Flexibase

41508993

Analogs

60851326
60851367
72678725
78380269
41508989

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(4-isopropylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanen (2R)-4-(4-isopropylphenoxy)-3-ox…

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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	11.76	-25.78	0	6	0	81	352.438	6	↓ MOL2 SDF SMILES Flexibase

41509626

Analogs

41509630
41509634
41509638

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-(4-tert-butylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pen (2S,4S)-4-(4-tert-butylphenoxy)-…

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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)	3.43	12.6	-24.46	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

41509630

Analogs

41509634
41509638
41509626

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-(4-tert-butylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pen (2S,4R)-4-(4-tert-butylphenoxy)-…

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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)	3.43	12.7	-25.82	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

41509634

Analogs

41509638
41509626
41509630

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-(4-tert-butylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pen (2R,4S)-4-(4-tert-butylphenoxy)-…

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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)	3.43	12.67	-25.29	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

41509638

Analogs

41509626
41509630
41509634

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-(4-tert-butylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pen (2R,4R)-4-(4-tert-butylphenoxy)-…

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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)	3.43	12.53	-23.56	0	6	0	81	380.492	6	↓ MOL2 SDF SMILES Flexibase

41510129

Analogs

41510133
41510137
41510141

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-(3-chlorophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2S,4S)-4-(3-chlorophenoxy)-3-ox…

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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	10.8	-26.72	0	6	0	81	358.829	5	↓ MOL2 SDF SMILES Flexibase

41510133

Analogs

41510137
41510141
41510129

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-(3-chlorophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2S,4R)-4-(3-chlorophenoxy)-3-ox…

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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	10.9	-24.44	0	6	0	81	358.829	5	↓ MOL2 SDF SMILES Flexibase

41510137

Analogs

41510141
41510129
41510133

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-(3-chlorophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2R,4S)-4-(3-chlorophenoxy)-3-ox…

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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	10.86	-27.11	0	6	0	81	358.829	5	↓ MOL2 SDF SMILES Flexibase

41510141

Analogs

41510129
41510133
41510137

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-(3-chlorophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2R,4R)-4-(3-chlorophenoxy)-3-ox…

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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)	2.38	10.73	-22.28	0	6	0	81	358.829	5	↓ MOL2 SDF SMILES Flexibase

41510322

Analogs

41510326

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(2,4-dimethylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butane (2S)-4-(2,4-dimethylphenoxy)-3-o…

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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	11.23	-26.3	0	6	0	81	338.411	5	↓ MOL2 SDF SMILES Flexibase

41510326

Analogs

41510322

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(2,4-dimethylphenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butane (2R)-4-(2,4-dimethylphenoxy)-3-o…

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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)	2.19	11.21	-25.74	0	6	0	81	338.411	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150651
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 = 150651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150651&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": "150651"        

    });
</script>

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