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ZINC Item

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61701232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1,4-dimethyl-N1-(3-thienylmethyl)benzene-1,3-diamine N1,4-dimethyl-N1-(3-thienylmethy…

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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)	2.89	6.24	-4.69	2	2	0	29	232.352	3	↓ MOL2 SDF SMILES Flexibase

61701683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[(1S)-1-(2,5-dimethyl-3-thien…

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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)	3.64	7.01	-4.5	3	2	0	38	260.406	3	↓ MOL2 SDF SMILES Flexibase

61701684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-4-methyl-benzene-1,3-diamine N1-[(1R)-1-(2,5-dimethyl-3-thien…

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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)	3.64	7	-4.51	3	2	0	38	260.406	3	↓ MOL2 SDF SMILES Flexibase

61701740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(5-bromo-3-thienyl)methyl]-N1,4-dimethyl-benzene-1,3-diamine N1-[(5-bromo-3-thienyl)methyl]-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)	3.82	6.97	-5.15	2	2	0	29	311.248	3	↓ MOL2 SDF SMILES Flexibase

61702033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S)-1-(3-thienyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-(3-thienyl)e…

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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)	3.20	5.43	-3.94	3	2	0	38	232.352	3	↓ MOL2 SDF SMILES Flexibase

61702034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1R)-1-(3-thienyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-(3-thienyl)e…

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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)	3.20	5.43	-3.92	3	2	0	38	232.352	3	↓ MOL2 SDF SMILES Flexibase

40234864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-N-(m-tolyl)-1-(3-thienyl)ethane-1,2-diamine (1R)-N-ethyl-N-(m-tolyl)-1-(3-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	7.33	-44.42	3	2	1	31	261.414	5	↓ MOL2 SDF SMILES Flexibase

40234866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-ethyl-N-(m-tolyl)-1-(3-thienyl)ethane-1,2-diamine (1S)-N-ethyl-N-(m-tolyl)-1-(3-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	7.5	-44.46	3	2	1	31	261.414	5	↓ MOL2 SDF SMILES Flexibase

20120879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-3-(3-thienylmethylamino)benzamide N,N-diethyl-3-(3-thienylmethylam…

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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	7.69	-9.78	1	3	0	32	288.416	6	↓ MOL2 SDF SMILES Flexibase

20124594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-(3-thienylmethylamino)benzamide N-methyl-3-(3-thienylmethylamino…

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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)	1.95	4.25	-11.19	2	3	0	41	246.335	4	↓ MOL2 SDF SMILES Flexibase

20124770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]-N-methyl-benzamide 3-[[(1S)-1-(2,5-dimethyl-3-thien…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	6.63	-12.21	2	3	0	41	288.416	4	↓ MOL2 SDF SMILES Flexibase

20124771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]-N-methyl-benzamide 3-[[(1R)-1-(2,5-dimethyl-3-thien…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	6.62	-12.21	2	3	0	41	288.416	4	↓ MOL2 SDF SMILES Flexibase

20124842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-thienylmethylamino)benzamide 3-(3-thienylmethylamino)benzamide

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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)	1.58	2.73	-11.19	3	3	0	55	232.308	4	↓ MOL2 SDF SMILES Flexibase

20125087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzamide 3-[[(1R)-1-(2,5-dimethyl-3-thien…

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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)	2.58	5.1	-12.24	3	3	0	55	274.389	4	↓ MOL2 SDF SMILES Flexibase

20125088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzamide 3-[[(1S)-1-(2,5-dimethyl-3-thien…

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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)	2.58	5.11	-12.2	3	3	0	55	274.389	4	↓ MOL2 SDF SMILES Flexibase

20126430

Analogs

37780641

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(3-thienylmethylamino)phenoxy]acetonitrile 2-[4-(3-thienylmethylamino)pheno…

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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	6.02	-8.84	1	3	0	45	244.319	5	↓ MOL2 SDF SMILES Flexibase

20126608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]phenoxy]acetonitrile 2-[4-[[(1R)-1-(2,5-dimethyl-3-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	8.38	-9.9	1	3	0	45	286.4	5	↓ MOL2 SDF SMILES Flexibase

20126609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]phenoxy]acetonitrile 2-[4-[[(1S)-1-(2,5-dimethyl-3-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	8.39	-9.9	1	3	0	45	286.4	5	↓ MOL2 SDF SMILES Flexibase

20126647

Analogs

37787800

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-(3-thienylmethylamino)benzenesulfonamide 2-methyl-5-(3-thienylmethylamino…

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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)	1.85	1.75	-12.59	3	4	0	72	282.39	4	↓ MOL2 SDF SMILES Flexibase

52840535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-methyl-4-nitro-N1-(3-thienylmethyl)benzene-1,2-diamine N1-methyl-4-nitro-N1-(3-thienylm…

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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)	2.40	7.31	-5.5	2	5	0	75	263.322	4	↓ MOL2 SDF SMILES Flexibase

52841000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-4-nitro-benzene-1,2-diamine N1-[(1R)-1-(2,5-dimethyl-3-thien…

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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)	3.15	7.21	-8.94	3	5	0	84	291.376	4	↓ MOL2 SDF SMILES Flexibase

52841002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-4-nitro-benzene-1,2-diamine N1-[(1S)-1-(2,5-dimethyl-3-thien…

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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)	3.15	7.23	-8.94	3	5	0	84	291.376	4	↓ MOL2 SDF SMILES Flexibase

52841109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(5-bromo-3-thienyl)methyl]-N1-methyl-4-nitro-benzene-1,2-diamine N1-[(5-bromo-3-thienyl)methyl]-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)	3.33	8.04	-5.63	2	5	0	75	342.218	4	↓ MOL2 SDF SMILES Flexibase

52856726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-4-chloro-N-methyl-N-(3-thienylmethyl)aniline 2-(aminomethyl)-4-chloro-N-methy…

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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)	2.82	6.96	-48.05	3	2	1	31	267.805	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.53	-2.69	2	2	0	29	266.797	4	↓ MOL2 SDF SMILES Flexibase

52857269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-N-[(5-bromo-3-thienyl)methyl]-4-chloro-N-methyl-aniline 2-(aminomethyl)-N-[(5-bromo-3-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	7.69	-49.92	3	2	1	31	346.701	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.26	-2.63	2	2	0	29	345.693	4	↓ MOL2 SDF SMILES Flexibase

52857923

Analogs

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Popular Name: 5-chloro-2-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-(2,5-dimethy…

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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)	4.14	9.26	-6.69	1	2	0	36	290.819	3	↓ MOL2 SDF SMILES Flexibase

52857924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-(2,5-dimethy…

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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)	4.14	9.27	-6.7	1	2	0	36	290.819	3	↓ MOL2 SDF SMILES Flexibase

52858262

Analogs

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Popular Name: 5-chloro-2-[methyl(3-thienylmethyl)amino]benzenecarbothioamide 5-chloro-2-[methyl(3-thienylmeth…

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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	8.2	-7.41	2	2	0	29	296.848	4	↓ MOL2 SDF SMILES Flexibase

52858714

Analogs

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Popular Name: 5-chloro-2-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R)-1-(2,5-dimethy…

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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)	4.19	8.08	-12.03	3	2	0	38	324.902	4	↓ MOL2 SDF SMILES Flexibase

52858715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S)-1-(2,5-dimethy…

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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)	4.19	8.16	-11.4	3	2	0	38	324.902	4	↓ MOL2 SDF SMILES Flexibase

52858846

Analogs

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Popular Name: 2-[(5-bromo-3-thienyl)methyl-methyl-amino]-5-chloro-benzenecarbothioamide 2-[(5-bromo-3-thienyl)methyl-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)	4.37	8.93	-7.25	2	2	0	29	375.744	4	↓ MOL2 SDF SMILES Flexibase

52859594

Analogs

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Popular Name: 5-chloro-2-[methyl(3-thienylmethyl)amino]benzonitrile 5-chloro-2-[methyl(3-thienylmeth…

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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)	3.39	8.96	-5.72	0	2	0	27	262.765	3	↓ MOL2 SDF SMILES Flexibase

52860041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl(3-thienylmethyl)amino]benzamidine 5-chloro-2-[methyl(3-thienylmeth…

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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)	2.02	6.26	-28.3	4	3	1	55	280.804	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.41	-2.39	3	3	0	53	279.796	4	↓ MOL2 SDF SMILES Flexibase

52860143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-bromo-3-thienyl)methyl-methyl-amino]-5-chloro-benzamidine 2-[(5-bromo-3-thienyl)methyl-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)	2.95	6.99	-30.19	4	3	1	55	359.7	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	8.14	-2.13	3	3	0	53	358.692	4	↓ MOL2 SDF SMILES Flexibase

52860541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-[methyl(3-thienylmethyl)amino]benzamidine 5-chloro-N'-hydroxy-2-[methyl(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)	1.95	6.55	-4.47	3	4	0	62	295.795	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	5.26	-27.42	4	4	1	63	296.803	4	↓ MOL2 SDF SMILES Flexibase

52860653

Analogs

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Popular Name: 2-[(5-bromo-3-thienyl)methyl-methyl-amino]-5-chloro-N'-hydroxy-benzamidine 2-[(5-bromo-3-thienyl)methyl-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)	2.88	7.28	-4.27	3	4	0	62	374.691	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	5.99	-28.93	4	4	1	63	375.699	4	↓ MOL2 SDF SMILES Flexibase

52904354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[methyl(3-thienylmethyl)amino]benzamidine 2-chloro-N'-hydroxy-6-[methyl(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)	1.92	5.17	-6.09	3	4	0	62	295.795	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.04	-23.93	4	4	1	63	296.803	4	↓ MOL2 SDF SMILES Flexibase

52904842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl(3-thienylmethyl)amino]benzenecarbothioamide 2-chloro-6-[methyl(3-thienylmeth…

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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	8.03	-10.03	2	2	0	29	296.848	4	↓ MOL2 SDF SMILES Flexibase

52904998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl(3-thienylmethyl)amino]benzamidine 2-chloro-6-[methyl(3-thienylmeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	6.02	-24.79	4	3	1	55	280.804	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	6.22	-4.84	3	3	0	53	279.796	4	↓ MOL2 SDF SMILES Flexibase

52905328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-bromo-3-thienyl)methyl-methyl-amino]-6-chloro-N'-hydroxy-benzamidine 2-[(5-bromo-3-thienyl)methyl-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)	2.86	5.9	-5.72	3	4	0	62	374.691	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	5.77	-25.95	4	4	1	63	375.699	4	↓ MOL2 SDF SMILES Flexibase

52905624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-bromo-3-thienyl)methyl-methyl-amino]-6-chloro-benzamidine 2-[(5-bromo-3-thienyl)methyl-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)	2.93	6.75	-26.52	4	3	1	55	359.7	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	6.94	-4.35	3	3	0	53	358.692	4	↓ MOL2 SDF SMILES Flexibase

52906458

Analogs

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Popular Name: 2-chloro-6-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1R)-1-(2,5-dimethy…

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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)	4.17	7.98	-12.25	3	2	0	38	324.902	4	↓ MOL2 SDF SMILES Flexibase

52906460

Analogs

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Popular Name: 2-chloro-6-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1S)-1-(2,5-dimethy…

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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)	4.17	8.07	-12.2	3	2	0	38	324.902	4	↓ MOL2 SDF SMILES Flexibase

52906821

Analogs

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Popular Name: 2-[(5-bromo-3-thienyl)methyl-methyl-amino]-6-chloro-benzenecarbothioamide 2-[(5-bromo-3-thienyl)methyl-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)	4.34	8.76	-9.63	2	2	0	29	375.744	4	↓ MOL2 SDF SMILES Flexibase

19991087

Analogs

37783471
37783472

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-2,4-dimethoxy-aniline N-[(1S)-1-(2,5-dimethyl-3-thieny…

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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	7.15	-6.16	1	3	0	30	291.416	5	↓ MOL2 SDF SMILES Flexibase

19991091

Analogs

37783471
37783472

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2,4-dimethoxy-aniline N-[(1R)-1-(2,5-dimethyl-3-thieny…

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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	7.15	-6.17	1	3	0	30	291.416	5	↓ MOL2 SDF SMILES Flexibase

19991185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzonitrile 4-[[(1R)-1-(2,5-dimethyl-3-thien…

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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)	3.54	8.77	-7.42	1	2	0	36	256.374	3	↓ MOL2 SDF SMILES Flexibase

19991189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]benzonitrile 4-[[(1S)-1-(2,5-dimethyl-3-thien…

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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)	3.54	8.8	-7.4	1	2	0	36	256.374	3	↓ MOL2 SDF SMILES Flexibase

19992307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]phenyl]methanesulfonamide N-[3-[[(1R)-1-(2,5-dimethyl-3-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	5.16	-12.21	2	4	0	58	324.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.23	-40.53	1	4	-1	60	323.463	5	↓ MOL2 SDF SMILES Flexibase

19992310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]phenyl]methanesulfonamide N-[3-[[(1S)-1-(2,5-dimethyl-3-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	5.18	-12.14	2	4	0	58	324.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.26	-40.4	1	4	-1	60	323.463	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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