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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

11990510

Analogs

36613775
36613776
40995594
40995940
1285094

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(p-tolyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide 2-[3-(p-tolyl)propanoylamino]-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)	3.59	-3.08	-11.53	3	4	0	72	342.464	5	↓ MOL2 SDF SMILES Flexibase

11990512

Analogs

11990513
36613775
36613776
40995620
40995622

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methyl-2-[3-(p-tolyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide (6R)-6-methyl-2-[3-(p-tolyl)prop…

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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)	4.07	-2.72	-11.21	3	4	0	72	356.491	5	↓ MOL2 SDF SMILES Flexibase

11990513

Analogs

36613775
36613776
40995620
40995622
40995969

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-methyl-2-[3-(p-tolyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide (6S)-6-methyl-2-[3-(p-tolyl)prop…

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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)	4.07	-2.71	-11.22	3	4	0	72	356.491	5	↓ MOL2 SDF SMILES Flexibase

11990526

Analogs

2608703
2609105
2609107
1283955

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide 2-[3-(3,4-dimethoxyphenyl)propan…

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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	-3.06	-15.46	3	6	0	91	388.489	7	↓ MOL2 SDF SMILES Flexibase

11990527

Analogs

11990528
2609105
2609107
1283955

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxami (6S)-2-[3-(3,4-dimethoxyphenyl)p…

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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)	3.27	-2.7	-15.3	3	6	0	91	402.516	7	↓ MOL2 SDF SMILES Flexibase

11990528

Analogs

2609105
2609107
1283955
11990527

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxami (6R)-2-[3-(3,4-dimethoxyphenyl)p…

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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)	3.27	-2.7	-15.18	3	6	0	91	402.516	7	↓ MOL2 SDF SMILES Flexibase

13254957

Analogs

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Popular Name: (2S)-4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butanoic (2S)-4-[(3-carbamoyl-4,5,6,7-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)	2.56	6.64	-61.01	3	6	-1	112	385.465	6	↓ MOL2 SDF SMILES Flexibase

13254959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butanoic (2R)-4-[(3-carbamoyl-4,5,6,7-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)	2.56	6.64	-64.03	3	6	-1	112	385.465	6	↓ MOL2 SDF SMILES Flexibase

13254961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2R)-4-[(3-carbamoyl-4,5,6,7-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)	2.41	6.41	-62.79	3	6	-1	112	371.438	6	↓ MOL2 SDF SMILES Flexibase

13254963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2S)-4-[(3-carbamoyl-4,5,6,7-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)	2.41	6.73	-57.32	3	6	-1	112	371.438	6	↓ MOL2 SDF SMILES Flexibase

13254973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2R)-4-[[(6R)-3-carbamoyl-6-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)	3.04	7.25	-63.79	3	6	-1	112	399.492	6	↓ MOL2 SDF SMILES Flexibase

13254975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2R)-4-[[(6S)-3-carbamoyl-6-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)	3.04	7.25	-60.7	3	6	-1	112	399.492	6	↓ MOL2 SDF SMILES Flexibase

13254977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2S)-4-[[(6R)-3-carbamoyl-6-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)	3.04	7.25	-60.76	3	6	-1	112	399.492	6	↓ MOL2 SDF SMILES Flexibase

13254979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2S)-4-[[(6S)-3-carbamoyl-6-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)	3.04	7.25	-60.67	3	6	-1	112	399.492	6	↓ MOL2 SDF SMILES Flexibase

13254981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2R)-4-[[(6R)-3-carbamoyl-6-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)	2.88	7.03	-62.51	3	6	-1	112	385.465	6	↓ MOL2 SDF SMILES Flexibase

13254983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2R)-4-[[(6S)-3-carbamoyl-6-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)	2.88	7.03	-59.74	3	6	-1	112	385.465	6	↓ MOL2 SDF SMILES Flexibase

13254985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2S)-4-[[(6R)-3-carbamoyl-6-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)	2.88	7.02	-59.69	3	6	-1	112	385.465	6	↓ MOL2 SDF SMILES Flexibase

13254987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2S)-4-[[(6S)-3-carbamoyl-6-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)	2.88	7.02	-62.49	3	6	-1	112	385.465	6	↓ MOL2 SDF SMILES Flexibase

13254989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butanoic (2S)-4-[(3-cyano-4,5,6,7-tetrahy…

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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)	3.50	10.37	-56.11	1	5	-1	93	367.45	5	↓ MOL2 SDF SMILES Flexibase

13254991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butanoic (2R)-4-[(3-cyano-4,5,6,7-tetrahy…

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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)	3.50	10.37	-56.08	1	5	-1	93	367.45	5	↓ MOL2 SDF SMILES Flexibase

13254993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2S)-4-[(3-cyano-4,5,6,7-tetrahy…

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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)	3.34	10.14	-54.99	1	5	-1	93	353.423	5	↓ MOL2 SDF SMILES Flexibase

13254995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2R)-4-[(3-cyano-4,5,6,7-tetrahy…

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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)	3.34	10.13	-55.01	1	5	-1	93	353.423	5	↓ MOL2 SDF SMILES Flexibase

13255015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butano (2R)-4-[(3-ethoxycarbonyl-4,5,6,…

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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)	3.95	11.63	-61.48	1	6	-1	96	414.503	8	↓ MOL2 SDF SMILES Flexibase

13255017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-methyl-4-oxo-2-phenyl-butano (2S)-4-[(3-ethoxycarbonyl-4,5,6,…

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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)	3.95	11.66	-60.17	1	6	-1	96	414.503	8	↓ MOL2 SDF SMILES Flexibase

13255022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2R)-4-[(3-ethoxycarbonyl-4,5,6,…

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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)	3.80	11.42	-60.3	1	6	-1	96	400.476	8	↓ MOL2 SDF SMILES Flexibase

13255024

Analogs

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Popular Name: (2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-4-oxo-2-phenyl-butanoic (2S)-4-[(3-ethoxycarbonyl-4,5,6,…

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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)	3.80	11.72	-56.54	1	6	-1	96	400.476	8	↓ MOL2 SDF SMILES Flexibase

13255039

Analogs

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Popular Name: (2R)-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2R)-4-[[(6R)-6-tert-butyl-3-cya…

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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)	5.30	13.27	-53.38	1	5	-1	93	423.558	6	↓ MOL2 SDF SMILES Flexibase

13255041

Analogs

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Popular Name: (2R)-4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2R)-4-[[(6S)-6-tert-butyl-3-cya…

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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)	5.30	13.27	-53.44	1	5	-1	93	423.558	6	↓ MOL2 SDF SMILES Flexibase

13255043

Analogs

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Popular Name: (2S)-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2S)-4-[[(6R)-6-tert-butyl-3-cya…

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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)	5.30	13.27	-53.43	1	5	-1	93	423.558	6	↓ MOL2 SDF SMILES Flexibase

13255045

Analogs

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Popular Name: (2S)-4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phen (2S)-4-[[(6S)-6-tert-butyl-3-cya…

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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)	5.30	13.27	-53.33	1	5	-1	93	423.558	6	↓ MOL2 SDF SMILES Flexibase

13255046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2R)-4-[[(6R)-6-tert-butyl-3-cya…

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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)	5.14	12.18	-54.36	1	5	-1	93	409.531	6	↓ MOL2 SDF SMILES Flexibase

13255048

Analogs

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Popular Name: (2R)-4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2R)-4-[[(6S)-6-tert-butyl-3-cya…

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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)	5.14	12.18	-54.36	1	5	-1	93	409.531	6	↓ MOL2 SDF SMILES Flexibase

13255050

Analogs

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Popular Name: (2S)-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2S)-4-[[(6R)-6-tert-butyl-3-cya…

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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)	5.14	12.17	-54.37	1	5	-1	93	409.531	6	↓ MOL2 SDF SMILES Flexibase

13255051

Analogs

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Popular Name: (2S)-4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butano (2S)-4-[[(6S)-6-tert-butyl-3-cya…

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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)	5.14	12.49	-51.45	1	5	-1	93	409.531	6	↓ MOL2 SDF SMILES Flexibase

13255064

Analogs

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Popular Name: (2R)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phenyl-b (2R)-4-[[(6R)-3-cyano-6-methyl-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)	3.97	10.98	-55.68	1	5	-1	93	381.477	5	↓ MOL2 SDF SMILES Flexibase

13255066

Analogs

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Popular Name: (2R)-4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phenyl-b (2R)-4-[[(6S)-3-cyano-6-methyl-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)	3.97	10.98	-55.69	1	5	-1	93	381.477	5	↓ MOL2 SDF SMILES Flexibase

13255068

Analogs

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Popular Name: (2S)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phenyl-b (2S)-4-[[(6R)-3-cyano-6-methyl-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)	3.97	10.98	-55.76	1	5	-1	93	381.477	5	↓ MOL2 SDF SMILES Flexibase

13255070

Analogs

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Popular Name: (2S)-4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2-phenyl-b (2S)-4-[[(6S)-3-cyano-6-methyl-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)	3.97	10.98	-55.75	1	5	-1	93	381.477	5	↓ MOL2 SDF SMILES Flexibase

13255071

Analogs

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Popular Name: (2R)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butanoic (2R)-4-[[(6R)-3-cyano-6-methyl-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)	3.82	10.75	-54.63	1	5	-1	93	367.45	5	↓ MOL2 SDF SMILES Flexibase

13255073

Analogs

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Popular Name: (2R)-4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butanoic (2R)-4-[[(6S)-3-cyano-6-methyl-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)	3.82	10.75	-54.64	1	5	-1	93	367.45	5	↓ MOL2 SDF SMILES Flexibase

13255074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butanoic (2S)-4-[[(6R)-3-cyano-6-methyl-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)	3.82	10.75	-54.6	1	5	-1	93	367.45	5	↓ MOL2 SDF SMILES Flexibase

13255076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-butanoic (2S)-4-[[(6S)-3-cyano-6-methyl-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)	3.82	10.74	-54.59	1	5	-1	93	367.45	5	↓ MOL2 SDF SMILES Flexibase

13255703

Analogs

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Popular Name: (2R)-4-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2 (2R)-4-[[(6S)-3-ethoxycarbonyl-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)	4.42	12.25	-59.81	1	6	-1	96	428.53	8	↓ MOL2 SDF SMILES Flexibase

13255704

Analogs

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Popular Name: (2S)-4-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2 (2S)-4-[[(6S)-3-ethoxycarbonyl-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)	4.42	12.25	-59.75	1	6	-1	96	428.53	8	↓ MOL2 SDF SMILES Flexibase

13255706

Analogs

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Popular Name: (2R)-4-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2 (2R)-4-[[(6R)-3-ethoxycarbonyl-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)	4.42	12.25	-61.15	1	6	-1	96	428.53	8	↓ MOL2 SDF SMILES Flexibase

13255708

Analogs

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Popular Name: (2S)-4-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-methyl-4-oxo-2 (2S)-4-[[(6R)-3-ethoxycarbonyl-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)	4.42	12.25	-61.08	1	6	-1	96	428.53	8	↓ MOL2 SDF SMILES Flexibase

13255715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-b (2R)-4-[[(6S)-3-ethoxycarbonyl-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)	4.27	12.02	-58.79	1	6	-1	96	414.503	8	↓ MOL2 SDF SMILES Flexibase

13255717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-b (2S)-4-[[(6S)-3-ethoxycarbonyl-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)	4.27	12.02	-59.88	1	6	-1	96	414.503	8	↓ MOL2 SDF SMILES Flexibase

13255719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-b (2R)-4-[[(6R)-3-ethoxycarbonyl-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)	4.27	12.03	-59.9	1	6	-1	96	414.503	8	↓ MOL2 SDF SMILES Flexibase

13255720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-2-phenyl-b (2S)-4-[[(6R)-3-ethoxycarbonyl-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)	4.27	12.02	-58.77	1	6	-1	96	414.503	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18959
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 = 18959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18959&filter.purchasability=annotated

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<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": "18959"        

    });
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