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ZINC Item

Suppliers, Protomers, & Similar Substances

61701027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1R,2R)-2-phenylcyclopropyl]aniline 4-methyl-3-nitro-N-[(1R,2R)-2-ph…

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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)	3.83	10	-8.56	1	4	0	58	268.316	4	↓ MOL2 SDF SMILES Flexibase

61701028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1S,2R)-2-phenylcyclopropyl]aniline 4-methyl-3-nitro-N-[(1S,2R)-2-ph…

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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)	3.83	9.86	-7.63	1	4	0	58	268.316	4	↓ MOL2 SDF SMILES Flexibase

61701029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1R,2S)-2-phenylcyclopropyl]aniline 4-methyl-3-nitro-N-[(1R,2S)-2-ph…

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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)	3.83	9.86	-7.62	1	4	0	58	268.316	4	↓ MOL2 SDF SMILES Flexibase

61701030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1S,2S)-2-phenylcyclopropyl]aniline 4-methyl-3-nitro-N-[(1S,2S)-2-ph…

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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)	3.83	10.01	-8.64	1	4	0	58	268.316	4	↓ MOL2 SDF SMILES Flexibase

61701850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1R,2R)-2-phenylcyclopropyl]benzene-1,3-diamine 4-methyl-N1-[(1R,2R)-2-phenylcyc…

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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)	3.36	7.31	-4.31	3	2	0	38	238.334	3	↓ MOL2 SDF SMILES Flexibase

61701851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S,2R)-2-phenylcyclopropyl]benzene-1,3-diamine 4-methyl-N1-[(1S,2R)-2-phenylcyc…

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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)	3.36	7.17	-4.35	3	2	0	38	238.334	3	↓ MOL2 SDF SMILES Flexibase

61701852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1R,2S)-2-phenylcyclopropyl]benzene-1,3-diamine 4-methyl-N1-[(1R,2S)-2-phenylcyc…

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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)	3.36	7.17	-4.36	3	2	0	38	238.334	3	↓ MOL2 SDF SMILES Flexibase

61701853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S,2S)-2-phenylcyclopropyl]benzene-1,3-diamine 4-methyl-N1-[(1S,2S)-2-phenylcyc…

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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)	3.36	7.32	-4.32	3	2	0	38	238.334	3	↓ MOL2 SDF SMILES Flexibase

52841314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1S,2S)-2-phenylcyclopropyl]benzene-1,2-diamine 4-nitro-N1-[(1S,2S)-2-phenylcycl…

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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)	2.87	7.54	-8.47	3	5	0	84	269.304	4	↓ MOL2 SDF SMILES Flexibase

52841316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1S,2R)-2-phenylcyclopropyl]benzene-1,2-diamine 4-nitro-N1-[(1S,2R)-2-phenylcycl…

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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)	2.87	7.38	-8.92	3	5	0	84	269.304	4	↓ MOL2 SDF SMILES Flexibase

52841317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1R,2S)-2-phenylcyclopropyl]benzene-1,2-diamine 4-nitro-N1-[(1R,2S)-2-phenylcycl…

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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)	2.87	7.38	-8.93	3	5	0	84	269.304	4	↓ MOL2 SDF SMILES Flexibase

52841320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1R,2R)-2-phenylcyclopropyl]benzene-1,2-diamine 4-nitro-N1-[(1R,2R)-2-phenylcycl…

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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)	2.87	7.54	-8.47	3	5	0	84	269.304	4	↓ MOL2 SDF SMILES Flexibase

52859012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S,2S)-2-phenylcyclopropyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S,2S)-2-phenylcyc…

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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)	3.90	8.44	-11.1	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

52859013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S,2R)-2-phenylcyclopropyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S,2R)-2-phenylcyc…

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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)	3.90	8.29	-10.92	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

52859014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R,2S)-2-phenylcyclopropyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R,2S)-2-phenylcyc…

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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)	3.90	8.29	-11.98	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

52859015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R,2R)-2-phenylcyclopropyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R,2R)-2-phenylcyc…

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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)	3.90	8.44	-12.42	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

52907494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S,2S)-2-phenylcyclopropyl]amino]benzenecarbothioamide 2-chloro-6-[[(1S,2S)-2-phenylcyc…

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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	8.35	-12.53	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

52907496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]benzenecarbothioamide 2-chloro-6-[[(1S,2R)-2-phenylcyc…

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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	8.19	-12.05	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

52907498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R,2S)-2-phenylcyclopropyl]amino]benzenecarbothioamide 2-chloro-6-[[(1R,2S)-2-phenylcyc…

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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	8.19	-11.22	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

52907500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R,2R)-2-phenylcyclopropyl]amino]benzenecarbothioamide 2-chloro-6-[[(1R,2R)-2-phenylcyc…

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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	8.34	-11.91	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

62785470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1S,2S)-2-phenylcyclopropyl]amino]benzonitrile 4-chloro-2-[[(1S,2S)-2-phenylcyc…

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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)	3.86	9.58	-5.93	1	2	0	36	268.747	3	↓ MOL2 SDF SMILES Flexibase

62785471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1S,2R)-2-phenylcyclopropyl]amino]benzonitrile 4-chloro-2-[[(1S,2R)-2-phenylcyc…

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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)	3.86	9.43	-5.03	1	2	0	36	268.747	3	↓ MOL2 SDF SMILES Flexibase

62785472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R,2S)-2-phenylcyclopropyl]amino]benzonitrile 4-chloro-2-[[(1R,2S)-2-phenylcyc…

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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)	3.86	9.43	-5.03	1	2	0	36	268.747	3	↓ MOL2 SDF SMILES Flexibase

62785473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R,2R)-2-phenylcyclopropyl]amino]benzonitrile 4-chloro-2-[[(1R,2R)-2-phenylcyc…

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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)	3.86	9.58	-5.93	1	2	0	36	268.747	3	↓ MOL2 SDF SMILES Flexibase

62788430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1S,2S)-2-phenylcyclopropyl]amino]benzenecarbothioamide 4-chloro-2-[[(1S,2S)-2-phenylcyc…

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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)	3.90	8.43	-10.05	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

62788431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1S,2R)-2-phenylcyclopropyl]amino]benzenecarbothioamide 4-chloro-2-[[(1S,2R)-2-phenylcyc…

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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)	3.90	8.28	-10.34	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

62788432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R,2S)-2-phenylcyclopropyl]amino]benzenecarbothioamide 4-chloro-2-[[(1R,2S)-2-phenylcyc…

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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)	3.90	8.28	-11.3	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

62788433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R,2R)-2-phenylcyclopropyl]amino]benzenecarbothioamide 4-chloro-2-[[(1R,2R)-2-phenylcyc…

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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)	3.90	8.43	-11.38	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

62791128

Analogs

44676198
44676200
44676202
44676204

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,2S)-2-phenylcyclopropyl]amino]benzonitrile 3-chloro-4-[[(1S,2S)-2-phenylcyc…

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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)	3.86	9.63	-6.95	1	2	0	36	268.747	3	↓ MOL2 SDF SMILES Flexibase

62791129

Analogs

44676198
44676200
44676202
44676204

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]benzonitrile 3-chloro-4-[[(1S,2R)-2-phenylcyc…

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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)	3.86	9.5	-6.08	1	2	0	36	268.747	3	↓ MOL2 SDF SMILES Flexibase

62791130

Analogs

44676198
44676200
44676202
44676204

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R,2S)-2-phenylcyclopropyl]amino]benzonitrile 3-chloro-4-[[(1R,2S)-2-phenylcyc…

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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)	3.86	9.51	-6.11	1	2	0	36	268.747	3	↓ MOL2 SDF SMILES Flexibase

62791131

Analogs

44676198
44676200
44676202
44676204

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R,2R)-2-phenylcyclopropyl]amino]benzonitrile 3-chloro-4-[[(1R,2R)-2-phenylcyc…

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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)	3.86	9.66	-7	1	2	0	36	268.747	3	↓ MOL2 SDF SMILES Flexibase

62795837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,2S)-2-phenylcyclopropyl]amino]benzoic 3-chloro-4-[[(1S,2S)-2-phenylcyc…

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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)	4.01	9.78	-49.07	1	3	-1	52	286.738	4	↓ MOL2 SDF SMILES Flexibase

62795838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]benzoic 3-chloro-4-[[(1S,2R)-2-phenylcyc…

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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)	4.01	9.64	-48.31	1	3	-1	52	286.738	4	↓ MOL2 SDF SMILES Flexibase

62795839

Analogs

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Popular Name: 3-chloro-4-[[(1R,2S)-2-phenylcyclopropyl]amino]benzoic 3-chloro-4-[[(1R,2S)-2-phenylcyc…

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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)	4.01	9.64	-48.34	1	3	-1	52	286.738	4	↓ MOL2 SDF SMILES Flexibase

62795840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R,2R)-2-phenylcyclopropyl]amino]benzoic 3-chloro-4-[[(1R,2R)-2-phenylcyc…

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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)	4.01	9.78	-49.04	1	3	-1	52	286.738	4	↓ MOL2 SDF SMILES Flexibase

62795943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,2S)-2-phenylcyclopropyl]amino]benzenecarbothioamide 3-chloro-4-[[(1S,2S)-2-phenylcyc…

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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)	3.90	8.45	-11.73	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

62795944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]benzenecarbothioamide 3-chloro-4-[[(1S,2R)-2-phenylcyc…

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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)	3.90	8.32	-11.52	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

62795945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R,2S)-2-phenylcyclopropyl]amino]benzenecarbothioamide 3-chloro-4-[[(1R,2S)-2-phenylcyc…

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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)	3.90	8.33	-11.38	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

62795946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R,2R)-2-phenylcyclopropyl]amino]benzenecarbothioamide 3-chloro-4-[[(1R,2R)-2-phenylcyc…

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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)	3.90	8.48	-11.64	3	2	0	38	302.83	4	↓ MOL2 SDF SMILES Flexibase

63005885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-[[(1S,2S)-2-phenylcyclopropyl]amino]benzoic 3,5-difluoro-4-[[(1S,2S)-2-pheny…

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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	9.27	-43.07	1	3	-1	52	288.273	4	↓ MOL2 SDF SMILES Flexibase

63005886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]benzoic 3,5-difluoro-4-[[(1S,2R)-2-pheny…

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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	9.13	-43.42	1	3	-1	52	288.273	4	↓ MOL2 SDF SMILES Flexibase

63005887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-[[(1R,2S)-2-phenylcyclopropyl]amino]benzoic 3,5-difluoro-4-[[(1R,2S)-2-pheny…

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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	9.48	-41.25	1	3	-1	52	288.273	4	↓ MOL2 SDF SMILES Flexibase

63005888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-[[(1R,2R)-2-phenylcyclopropyl]amino]benzoic 3,5-difluoro-4-[[(1R,2R)-2-pheny…

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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	9.65	-40.93	1	3	-1	52	288.273	4	↓ MOL2 SDF SMILES Flexibase

69514507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[(1S,2S)-2-phenylcyclopropyl]amino]benzoic 4-amino-2-[[(1S,2S)-2-phenylcycl…

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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)	2.59	7.32	-57.38	3	4	-1	78	267.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	5.37	-8.95	4	4	0	75	268.316	4	↓ MOL2 SDF SMILES Flexibase

69514509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[(1S,2R)-2-phenylcyclopropyl]amino]benzoic 4-amino-2-[[(1S,2R)-2-phenylcycl…

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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)	2.59	7.18	-52.93	3	4	-1	78	267.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	5.21	-7.86	4	4	0	75	268.316	4	↓ MOL2 SDF SMILES Flexibase

69514511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[(1R,2S)-2-phenylcyclopropyl]amino]benzoic 4-amino-2-[[(1R,2S)-2-phenylcycl…

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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)	2.59	7.19	-52.55	3	4	-1	78	267.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	5.2	-7.78	4	4	0	75	268.316	4	↓ MOL2 SDF SMILES Flexibase

69514516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[(1R,2R)-2-phenylcyclopropyl]amino]benzoic 4-amino-2-[[(1R,2R)-2-phenylcycl…

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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)	2.59	7.33	-57.24	3	4	-1	78	267.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	5.37	-9	4	4	0	75	268.316	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5846
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 = 5846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5846&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": "5846"        

    });
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