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ZINC Item

Suppliers, Protomers, & Similar Substances

748985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-5-(ethylcarbamoylamino)-N-phenethyl-benzamide 2-(dimethylamino)-5-(ethylcarbam…

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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)	2.85	-3.5	-15.48	3	6	0	73	354.454	7	↓ MOL2 SDF SMILES Flexibase

6879063

Analogs

6435143

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-fluorophenyl)ethyl]-4-(methylsulfanylmethyl)benzamide N-[2-(4-fluorophenyl)ethyl]-4-(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)	3.59	0.5	-11.77	1	2	0	29	303.402	6	↓ MOL2 SDF SMILES Flexibase

7449902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(carbamoylmethoxy)-3-methoxy-N-[2-(2-methoxy-5-methyl-phenyl)ethyl]benzamide 4-(carbamoylmethoxy)-3-methoxy-N…

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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)	1.75	-2.17	-24.54	3	7	0	99	372.421	9	↓ MOL2 SDF SMILES Flexibase

49914520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxy-ethyl]-3,4-dimethyl-benzamide N-[(2R)-2-(3,4-difluorophenyl)-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)	3.02	5.65	-12.5	2	3	0	49	305.324	4	↓ MOL2 SDF SMILES Flexibase

49914521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3,4-difluorophenyl)-2-hydroxy-ethyl]-3,4-dimethyl-benzamide N-[(2S)-2-(3,4-difluorophenyl)-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)	3.02	5.57	-12.51	2	3	0	49	305.324	4	↓ MOL2 SDF SMILES Flexibase

27315860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-cyanoethylsulfamoyl)-N-[2-(2-methoxyphenyl)ethyl]benzamide 4-(2-cyanoethylsulfamoyl)-N-[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)	1.47	4.26	-22.55	2	7	0	108	387.461	9	↓ MOL2 SDF SMILES Flexibase

32472200

Analogs

43700988
43700990
15744537
15744539

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(ethylsulfamoyl)-2-methyl-N-(2-methyl-2-phenyl-propyl)benzamide 5-(ethylsulfamoyl)-2-methyl-N-(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)	3.73	5.96	-13.09	2	5	0	75	374.506	7	↓ MOL2 SDF SMILES Flexibase

32472679

Analogs

8303919
8303920

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-fluoro-N-(2-methyl-2-phenyl-propyl)benzamide 2-bromo-4-fluoro-N-(2-methyl-2-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)	4.81	9.16	-10.97	1	2	0	29	350.231	4	↓ MOL2 SDF SMILES Flexibase

32472706

Analogs

8303973
8303974

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-4-methoxy-N-(2-methyl-2-phenyl-propyl)benzamide 3-bromo-4-methoxy-N-(2-methyl-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)	4.70	8.45	-13.72	1	3	0	38	362.267	5	↓ MOL2 SDF SMILES Flexibase

32472822

Analogs

8303931
8303932

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(isopropylcarbamoylamino)methyl]-N-(2-methyl-2-phenyl-propyl)benzamide 4-[(isopropylcarbamoylamino)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)	3.79	7.76	-18.5	3	5	0	70	367.493	7	↓ MOL2 SDF SMILES Flexibase

32472845

Analogs

8303893
8303894

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methyl-2-phenyl-propyl)-3-ureido-benzamide N-(2-methyl-2-phenyl-propyl)-3-u…

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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)	3.02	4.5	-26.25	4	5	0	84	311.385	5	↓ MOL2 SDF SMILES Flexibase

32473022

Analogs

8304003
8304004

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-5-fluoro-N-(2-methyl-2-phenyl-propyl)benzamide 2-bromo-5-fluoro-N-(2-methyl-2-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)	4.81	9.16	-8.83	1	2	0	29	350.231	4	↓ MOL2 SDF SMILES Flexibase

32473211

Analogs

7963082
7963083

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-fluoro-N-(2-methyl-2-phenyl-propyl)benzamide 4-bromo-2-fluoro-N-(2-methyl-2-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)	4.81	9.17	-13.31	1	2	0	29	350.231	4	↓ MOL2 SDF SMILES Flexibase

32473225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-methyl-N-(2-methyl-2-phenyl-propyl)benzamide 3-fluoro-4-methyl-N-(2-methyl-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)	4.45	9.18	-12.92	1	2	0	29	285.362	4	↓ MOL2 SDF SMILES Flexibase

32473763

Analogs

14484664
14484665

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-amino-2-oxo-ethoxy)-3-chloro-5-methoxy-N-(2-methyl-2-phenyl-propyl)benzamide 4-(2-amino-2-oxo-ethoxy)-3-chlor…

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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)	3.09	6.27	-19.29	3	6	0	91	390.867	8	↓ MOL2 SDF SMILES Flexibase

32474371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methyl-2-phenyl-propyl)-3,5-dinitro-benzamide N-(2-methyl-2-phenyl-propyl)-3,5…

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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)	3.75	9.8	-11.83	1	8	0	121	343.339	6	↓ MOL2 SDF SMILES Flexibase

33220095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-iodo-N-[(2R)-2-phenylbutyl]benzamide 5-chloro-2-iodo-N-[(2R)-2-phenyl…

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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)	5.77	10.27	-7.8	1	2	0	29	413.686	5	↓ MOL2 SDF SMILES Flexibase

33220096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-iodo-N-[(2S)-2-phenylbutyl]benzamide 5-chloro-2-iodo-N-[(2S)-2-phenyl…

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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)	5.77	10.24	-7.82	1	2	0	29	413.686	5	↓ MOL2 SDF SMILES Flexibase

33220633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(difluoromethoxy)-3-methoxy-phenyl]ethyl]-2-iodo-3-methyl-benzamide N-[2-[4-(difluoromethoxy)-3-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)	4.57	8.55	-16.94	1	4	0	48	461.246	7	↓ MOL2 SDF SMILES Flexibase

33220636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[2-[4-(difluoromethoxy)-3-methoxy-phenyl]ethyl]-2-iodo-benzamide 4-chloro-N-[2-[4-(difluoromethox…

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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)	4.83	8.45	-16.24	1	4	0	48	481.664	7	↓ MOL2 SDF SMILES Flexibase

62033739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-fluoro-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 2-amino-5-fluoro-N-[(1S)-2-(4-fl…

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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)	3.00	6.77	-8.8	3	3	0	55	290.313	4	↓ MOL2 SDF SMILES Flexibase

62033740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-fluoro-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 2-amino-5-fluoro-N-[(1R)-2-(4-fl…

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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)	3.00	6.75	-8.78	3	3	0	55	290.313	4	↓ MOL2 SDF SMILES Flexibase

62033751

Analogs

57828961
57828964
57829012
57829020
57829105

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 4-(aminomethyl)-N-[(1S)-2-(4-flu…

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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)	2.61	6.52	-58.56	4	3	1	57	287.358	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.11	-12.25	3	3	0	55	286.35	5	↓ MOL2 SDF SMILES Flexibase

62033752

Analogs

57828961
57828964
57829012
57829020
57829105

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 4-(aminomethyl)-N-[(1R)-2-(4-flu…

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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)	2.61	6.52	-58.18	4	3	1	57	287.358	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.12	-12.29	3	3	0	55	286.35	5	↓ MOL2 SDF SMILES Flexibase

62033755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 3-amino-N-[(1S)-2-(4-fluoropheny…

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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)	2.48	6.34	-12.27	3	3	0	55	272.323	4	↓ MOL2 SDF SMILES Flexibase

62033756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 3-amino-N-[(1R)-2-(4-fluoropheny…

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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)	2.48	6.35	-12.25	3	3	0	55	272.323	4	↓ MOL2 SDF SMILES Flexibase

62033757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 4-amino-N-[(1S)-2-(4-fluoropheny…

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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	6.36	-12.6	3	3	0	55	272.323	4	↓ MOL2 SDF SMILES Flexibase

62033758

Analogs

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Popular Name: 4-amino-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 4-amino-N-[(1R)-2-(4-fluoropheny…

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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	6.36	-12.6	3	3	0	55	272.323	4	↓ MOL2 SDF SMILES Flexibase

62033769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-4-methyl-benzamide 3-amino-N-[(1S)-2-(4-fluoropheny…

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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)	3.29	7.11	-12.21	3	3	0	55	286.35	4	↓ MOL2 SDF SMILES Flexibase

62033770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-4-methyl-benzamide 3-amino-N-[(1R)-2-(4-fluoropheny…

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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)	3.29	7.11	-12.25	3	3	0	55	286.35	4	↓ MOL2 SDF SMILES Flexibase

62033781

Analogs

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Popular Name: 3-amino-4-chloro-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 3-amino-4-chloro-N-[(1S)-2-(4-fl…

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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)	3.52	6.94	-11.25	3	3	0	55	306.768	4	↓ MOL2 SDF SMILES Flexibase

62033782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-chloro-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 3-amino-4-chloro-N-[(1R)-2-(4-fl…

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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)	3.52	6.94	-11.25	3	3	0	55	306.768	4	↓ MOL2 SDF SMILES Flexibase

62033799

Analogs

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Popular Name: 4-amino-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-3-methyl-benzamide 4-amino-N-[(1S)-2-(4-fluoropheny…

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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)	3.29	7.13	-12.8	3	3	0	55	286.35	4	↓ MOL2 SDF SMILES Flexibase

62033800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-3-methyl-benzamide 4-amino-N-[(1R)-2-(4-fluoropheny…

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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)	3.29	7.13	-12.81	3	3	0	55	286.35	4	↓ MOL2 SDF SMILES Flexibase

62034039

Analogs

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Popular Name: 2-amino-5-chloro-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 2-amino-5-chloro-N-[(1S)-2-(4-fl…

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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)	3.52	7.22	-8.39	3	3	0	55	306.768	4	↓ MOL2 SDF SMILES Flexibase

62034040

Analogs

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Popular Name: 2-amino-5-chloro-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 2-amino-5-chloro-N-[(1R)-2-(4-fl…

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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)	3.52	7.2	-8.34	3	3	0	55	306.768	4	↓ MOL2 SDF SMILES Flexibase

62034045

Analogs

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Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-4-(methylamino)benzamide N-[(1S)-2-(4-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	7.3	-12.58	2	3	0	41	286.35	5	↓ MOL2 SDF SMILES Flexibase

62034046

Analogs

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Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-4-(methylamino)benzamide N-[(1R)-2-(4-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	7.3	-12.58	2	3	0	41	286.35	5	↓ MOL2 SDF SMILES Flexibase

62034047

Analogs

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Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-2-(methylamino)benzamide N-[(1S)-2-(4-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	7.66	-10.24	2	3	0	41	286.35	5	↓ MOL2 SDF SMILES Flexibase

62034048

Analogs

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Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-2-(methylamino)benzamide N-[(1R)-2-(4-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	7.64	-10.22	2	3	0	41	286.35	5	↓ MOL2 SDF SMILES Flexibase

62034051

Analogs

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Popular Name: 2-amino-3-fluoro-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 2-amino-3-fluoro-N-[(1S)-2-(4-fl…

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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)	2.98	6.8	-11.48	3	3	0	55	290.313	4	↓ MOL2 SDF SMILES Flexibase

62034052

Analogs

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Popular Name: 2-amino-3-fluoro-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]benzamide 2-amino-3-fluoro-N-[(1R)-2-(4-fl…

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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)	2.98	6.78	-11.56	3	3	0	55	290.313	4	↓ MOL2 SDF SMILES Flexibase

62034238

Analogs

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Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-4-hydrazino-benzamide N-[(1S)-2-(4-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.17	-13.68	4	4	0	67	287.338	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6	-58.12	5	4	1	69	288.346	5	↓ MOL2 SDF SMILES Flexibase

62034239

Analogs

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Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-4-hydrazino-benzamide N-[(1R)-2-(4-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.17	-13.52	4	4	0	67	287.338	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6	-58.11	5	4	1	69	288.346	5	↓ MOL2 SDF SMILES Flexibase

62034240

Analogs

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Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-2-hydrazino-benzamide N-[(1S)-2-(4-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	6.44	-10.7	4	4	0	67	287.338	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	6.25	-44.67	5	4	1	69	288.346	5	↓ MOL2 SDF SMILES Flexibase

62034241

Analogs

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Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-2-hydrazino-benzamide N-[(1R)-2-(4-fluorophenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	6.42	-10.62	4	4	0	67	287.338	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	6.23	-44.27	5	4	1	69	288.346	5	↓ MOL2 SDF SMILES Flexibase

35366943

Analogs

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Popular Name: N-[(2S)-2-(4-aminophenyl)-2-hydroxy-ethyl]-5-bromo-2-chloro-benzamide N-[(2S)-2-(4-aminophenyl)-2-hydr…

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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)	2.44	3.24	-8.89	4	4	0	75	369.646	4	↓ MOL2 SDF SMILES Flexibase

35366944

Analogs

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Popular Name: N-[(2R)-2-(4-aminophenyl)-2-hydroxy-ethyl]-5-bromo-2-chloro-benzamide N-[(2R)-2-(4-aminophenyl)-2-hydr…

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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)	2.44	3.32	-8.84	4	4	0	75	369.646	4	↓ MOL2 SDF SMILES Flexibase

35366945

Analogs

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Popular Name: N-[(2S)-2-(4-aminophenyl)-2-hydroxy-ethyl]-3-bromo-5-fluoro-benzamide N-[(2S)-2-(4-aminophenyl)-2-hydr…

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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)	1.92	2.78	-8.34	4	4	0	75	353.191	4	↓ MOL2 SDF SMILES Flexibase

35366946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-aminophenyl)-2-hydroxy-ethyl]-3-bromo-5-fluoro-benzamide N-[(2R)-2-(4-aminophenyl)-2-hydr…

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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)	1.92	2.87	-8.18	4	4	0	75	353.191	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 835
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 = 835 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=835&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": "835"        

    });
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