ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

18941189

Analogs

4866103

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyleneamino]-4-(4-methylsulfonylphenyl)thiazol-2-amine N-[(4-methoxyphenyl)methyleneami…

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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	6.64	-17.39	1	6	0	81	387.486	6	↓ MOL2 SDF SMILES Flexibase

11991687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromophenyl)methyleneamino]-4-(2,4-dichlorophenyl)thiazol-2-amine N-[(4-bromophenyl)methyleneamino…

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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)	6.05	-1.06	-8.46	1	3	0	37	427.154	4	↓ MOL2 SDF SMILES Flexibase

11991688

Analogs

38204089
4837504

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-bromophenyl)-N-[(4-bromophenyl)methyleneamino]thiazol-2-amine 4-(4-bromophenyl)-N-[(4-bromophe…

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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)	5.58	11.04	-7.96	1	3	0	37	437.16	4	↓ MOL2 SDF SMILES Flexibase

11991877

Analogs

11992112
23997146
31854396
4957139
5047661

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-isopropylphenyl)methyleneamino]-4-(p-tolyl)thiazol-2-amine N-[(4-isopropylphenyl)methylenea…

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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)	5.92	0.62	-8.33	1	3	0	37	335.476	5	↓ MOL2 SDF SMILES Flexibase

11991910

Analogs

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Popular Name: N-[(3-chlorophenyl)methyleneamino]-4-(p-tolyl)thiazol-2-amine N-[(3-chlorophenyl)methyleneamin…

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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)	5.06	-0.33	-10.07	1	3	0	37	327.84	4	↓ MOL2 SDF SMILES Flexibase

11992050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[[4-(4-fluorophenyl)thiazol-2-yl]hydrazono]methyl]benzoic 2-[(E)-[[4-(4-fluorophenyl)thiaz…

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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)	3.65	-0.34	-49.31	1	5	-1	77	340.359	5	↓ MOL2 SDF SMILES Flexibase

11992062

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.94	-0.15	-11.05	1	5	0	64	416.3	6	↓ MOL2 SDF SMILES Flexibase

11992071

Analogs

4675730

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-4-[(E)-[[4-(p-tolyl)thiazol-2-yl]hydrazono]methyl]phenol 2-ethoxy-4-[(E)-[[4-(p-tolyl)thi…

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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)	4.12	-1.77	-11.1	2	5	0	67	353.447	6	↓ MOL2 SDF SMILES Flexibase

11992112

Analogs

23997146
31854396
11991877
4957139

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-tert-butylphenyl)methyleneamino]-4-(p-tolyl)thiazol-2-amine N-[(4-tert-butylphenyl)methylene…

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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)	6.11	0.97	-8.28	1	3	0	37	349.503	5	↓ MOL2 SDF SMILES Flexibase

11992240

Analogs

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Popular Name: N-[(2-pentoxyphenyl)methyleneamino]-4-phenyl-thiazol-2-amine N-[(2-pentoxyphenyl)methyleneami…

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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)	5.91	12.74	-10.04	1	4	0	47	365.502	9	↓ MOL2 SDF SMILES Flexibase

11992241

Analogs

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Popular Name: 4-(4-chlorophenyl)-N-[(2-pentoxyphenyl)methyleneamino]thiazol-2-amine 4-(4-chlorophenyl)-N-[(2-pentoxy…

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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)	6.59	13.26	-9.03	1	4	0	47	399.947	9	↓ MOL2 SDF SMILES Flexibase

11992242

Analogs

11992772

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,4-dichlorophenyl)-N-[(2-pentoxyphenyl)methyleneamino]thiazol-2-amine 4-(2,4-dichlorophenyl)-N-[(2-pen…

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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)	7.19	14.18	-9.53	1	4	0	47	434.392	9	↓ MOL2 SDF SMILES Flexibase

11992303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-pentoxyphenyl)methyleneamino]-4-phenyl-thiazol-2-amine N-[(4-pentoxyphenyl)methyleneami…

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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)	5.96	12.4	-9.61	1	4	0	47	365.502	9	↓ MOL2 SDF SMILES Flexibase

11992305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,4-dichlorophenyl)-N-[(4-pentoxyphenyl)methyleneamino]thiazol-2-amine 4-(2,4-dichlorophenyl)-N-[(4-pen…

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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)	7.24	13.84	-9.29	1	4	0	47	434.392	9	↓ MOL2 SDF SMILES Flexibase

11992307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-bromophenyl)-N-[(4-pentoxyphenyl)methyleneamino]thiazol-2-amine 4-(4-bromophenyl)-N-[(4-pentoxyp…

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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)	6.77	13.02	-8.75	1	4	0	47	444.398	9	↓ MOL2 SDF SMILES Flexibase

11992770

Analogs

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Popular Name: N-[(2-hexoxyphenyl)methyleneamino]-4-phenyl-thiazol-2-amine N-[(2-hexoxyphenyl)methyleneamin…

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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)	6.41	13.52	-10.03	1	4	0	47	379.529	10	↓ MOL2 SDF SMILES Flexibase

11992771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-N-[(2-hexoxyphenyl)methyleneamino]thiazol-2-amine 4-(4-chlorophenyl)-N-[(2-hexoxyp…

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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)	7.09	14.03	-9.03	1	4	0	47	413.974	10	↓ MOL2 SDF SMILES Flexibase

11992772

Analogs

11992242

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,4-dichlorophenyl)-N-[(2-hexoxyphenyl)methyleneamino]thiazol-2-amine 4-(2,4-dichlorophenyl)-N-[(2-hex…

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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)	7.70	14.96	-9.57	1	4	0	47	448.419	10	↓ MOL2 SDF SMILES Flexibase

11992774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-bromophenyl)-N-[(2-hexoxyphenyl)methyleneamino]thiazol-2-amine 4-(4-bromophenyl)-N-[(2-hexoxyph…

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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)	7.22	14.14	-8.99	1	4	0	47	458.425	10	↓ MOL2 SDF SMILES Flexibase

11992847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-hexoxyphenyl)methyleneamino]-4-phenyl-thiazol-2-amine N-[(4-hexoxyphenyl)methyleneamin…

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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)	6.46	13.18	-9.66	1	4	0	47	379.529	10	↓ MOL2 SDF SMILES Flexibase

11992850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-bromophenyl)-N-[(4-hexoxyphenyl)methyleneamino]thiazol-2-amine 4-(4-bromophenyl)-N-[(4-hexoxyph…

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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)	7.27	-0.79	-8.33	1	4	0	47	458.425	10	↓ MOL2 SDF SMILES Flexibase

36151431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-bromo-4-methoxy-phenyl)methyleneamino]-4-phenyl-thiazol-2-amine N-[(3-bromo-4-methoxy-phenyl)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)	4.75	9.85	-9.71	1	4	0	47	388.29	5	↓ MOL2 SDF SMILES Flexibase

12039729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-N-[(3,5-dichloro-2-methoxy-phenyl)methyleneamino]thiazol-2-amine 4-(4-chlorophenyl)-N-[(3,5-dichl…

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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)	5.90	-0.49	-8.26	1	4	0	47	412.729	5	↓ MOL2 SDF SMILES Flexibase

12039733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-bromophenyl)-N-[(3,5-dichloro-2-methoxy-phenyl)methyleneamino]thiazol-2-amine 4-(4-bromophenyl)-N-[(3,5-dichlo…

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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)	6.04	-1.11	-8.24	1	4	0	47	457.18	5	↓ MOL2 SDF SMILES Flexibase

12039735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dichloro-2-methoxy-phenyl)methyleneamino]-4-(3-nitrophenyl)thiazol-2-amine N-[(3,5-dichloro-2-methoxy-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)	5.16	-0.34	-15.39	1	7	0	92	423.281	6	↓ MOL2 SDF SMILES Flexibase

57985799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-[2-[(N'E)-N'-[(2-chlorophenyl)methylene]hydrazino]thiazol-4-yl]phenyl]ethyl]methanesulfonami N-[2-[4-[2-[(N'E)-N'-[(2-chlorop…

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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)	3.93	8.09	-19.17	2	6	0	83	434.974	8	↓ MOL2 SDF SMILES Flexibase

14257458

Analogs

4975297
4176558

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(4-phenylthiazol-2-yl)hydrazono]methyl]phenol 2-[(Z)-[(4-phenylthiazol-2-yl)hy…

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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	7.05	-9.22	2	4	0	58	295.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	8.19	-48.07	1	4	-1	64	294.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	8.2	-49.05	1	4	-1	64	294.359	3	↓ MOL2 SDF SMILES Flexibase

14257461

Analogs

59919012

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-allyloxyphenyl)methyleneamino]-4-phenyl-thiazol-2-amine N-[(2-allyloxyphenyl)methyleneam…

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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)	4.61	10.91	-10.57	1	4	0	47	335.432	7	↓ MOL2 SDF SMILES Flexibase

14257466

Analogs

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Popular Name: N-[(2,4-dimethoxyphenyl)methyleneamino]-4-phenyl-thiazol-2-amine N-[(2,4-dimethoxyphenyl)methylen…

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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)	4.00	8.75	-11.83	1	5	0	56	339.42	6	↓ MOL2 SDF SMILES Flexibase

14257467

Analogs

59919026
9925854

Draw Identity 99% 90% 80% 70%

Popular Name: 4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyleneamino]thiazol-2-amine 4-phenyl-N-[[4-(trifluoromethyl)…

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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)	4.85	10.79	-9.59	1	3	0	37	347.365	5	↓ MOL2 SDF SMILES Flexibase

14257469

Analogs

16977729
33790224

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-N-[(2,6-dichlorophenyl)methyleneamino]thiazol-2-amine 4-(4-chlorophenyl)-N-[(2,6-dichl…

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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)	5.90	11.43	-7.86	1	3	0	37	382.703	4	↓ MOL2 SDF SMILES Flexibase

14257478

Analogs

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Popular Name: 4-(4-bromophenyl)-N-[(2,4-diethoxyphenyl)methyleneamino]thiazol-2-amine 4-(4-bromophenyl)-N-[(2,4-dietho…

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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)	5.56	11.24	-10.52	1	5	0	56	446.37	8	↓ MOL2 SDF SMILES Flexibase

14257482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-bromo-2-methoxy-phenyl)methyleneamino]-4-(4-nitrophenyl)thiazol-2-amine N-[(5-bromo-2-methoxy-phenyl)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)	4.71	10.32	-12.36	1	7	0	92	433.287	6	↓ MOL2 SDF SMILES Flexibase

14257488

Analogs

33930989
4957150
4589385

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-ethoxyphenyl)ethylideneamino]-4-(p-tolyl)thiazol-2-amine N-[1-(4-ethoxyphenyl)ethylidenea…

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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)	5.29	11.24	-10.09	1	4	0	47	351.475	6	↓ MOL2 SDF SMILES Flexibase

14257489

Analogs

39379061
4957146
4837082

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-ethylphenyl)ethylideneamino]-4-(p-tolyl)thiazol-2-amine N-[1-(4-ethylphenyl)ethylideneam…

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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	12.45	-8.71	1	3	0	37	335.476	5	↓ MOL2 SDF SMILES Flexibase

14257491

Analogs

17086363
39388788

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-pentoxyphenyl)ethylideneamino]-4-(p-tolyl)thiazol-2-amine N-[1-(4-pentoxyphenyl)ethylidene…

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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)	6.85	13.61	-9.72	1	4	0	47	393.556	9	↓ MOL2 SDF SMILES Flexibase

4550926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-(4-nitrophenyl)thiazol-2-yl]aminoiminomethyl]phenol 3-[[4-(4-nitrophenyl)thiazol-2-y…

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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	-2.41	-12.8	2	7	0	103	340.364	5	↓ MOL2 SDF SMILES Flexibase

4551233

Analogs

4985236

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-[[4-(p-tolyl)thiazol-2-yl]aminoiminomethyl]phenol 4-bromo-2-[[4-(p-tolyl)thiazol-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)	5.13	8.59	-8.8	2	4	0	58	388.29	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.13	9.36	-41.74	1	4	-1	60	387.282	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.13	8.93	-29.33	3	4	1	59	389.298	4	↓ MOL2 SDF SMILES Flexibase

4551532

Analogs

4551705

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[1-(5-methyl-4-phenyl-thiazol-2-yl)aminoiminoethyl]phenol 4-[1-(5-methyl-4-phenyl-thiazol-…

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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)	4.15	-2.01	-10.91	2	4	0	57	323.421	4	↓ MOL2 SDF SMILES Flexibase

4551705

Analogs

4551532

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-methoxyphenyl)ethylideneamino]-5-methyl-4-phenyl-thiazol-2-amine N-[1-(4-methoxyphenyl)ethylidene…

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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)	4.68	-0.03	-10.83	1	4	0	46	337.448	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42987
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 = 42987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42987&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": "42987"        

    });
</script>

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