ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69667172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazol-2-amine N-[(1S)-2-cyclopropyl-1-methyl-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)	3.82	8.16	-6.62	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

69667175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazol-2-amine N-[(1R)-2-cyclopropyl-1-methyl-e…

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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)	3.82	8.24	-6.65	1	2	0	25	232.352	4	↓ MOL2 SDF SMILES Flexibase

70101212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazole-2,6-diamine N2-[(1S)-2-cyclopropyl-1-methyl-…

Find On: PubMed — Wikipedia — Google

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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	6.04	-7.13	3	3	0	51	247.367	4	↓ MOL2 SDF SMILES Flexibase

70101213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazole-2,6-diamine N2-[(1R)-2-cyclopropyl-1-methyl-…

Find On: PubMed — Wikipedia — Google

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)	2.88	6.04	-7.15	3	3	0	51	247.367	4	↓ MOL2 SDF SMILES Flexibase

70103296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazol-2-amine N-[(1S)-1-(cyclopropylmethyl)pro…

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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)	4.36	8.81	-6.08	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

70103297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazol-2-amine N-[(1R)-1-(cyclopropylmethyl)pro…

Find On: PubMed — Wikipedia — Google

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)	4.36	8.9	-6.14	1	2	0	25	246.379	5	↓ MOL2 SDF SMILES Flexibase

70103568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazol-2-amine 7-chloro-N-[(1S)-2-cyclopropyl-1…

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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	8.66	-6.22	1	2	0	25	266.797	4	↓ MOL2 SDF SMILES Flexibase

70103569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazol-2-amine 7-chloro-N-[(1R)-2-cyclopropyl-1…

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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	8.74	-6.24	1	2	0	25	266.797	4	↓ MOL2 SDF SMILES Flexibase

70103570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-fluoro-1,3-benzothiazol-2-amine N-[(1S)-2-cyclopropyl-1-methyl-e…

Find On: PubMed — Wikipedia — Google

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)	3.96	8.22	-5.96	1	2	0	25	250.342	4	↓ MOL2 SDF SMILES Flexibase

70103571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-fluoro-1,3-benzothiazol-2-amine N-[(1R)-2-cyclopropyl-1-methyl-e…

Find On: PubMed — Wikipedia — Google

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)	3.96	8.22	-5.92	1	2	0	25	250.342	4	↓ MOL2 SDF SMILES Flexibase

70103572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazol-2-amine 5-bromo-N-[(1S)-2-cyclopropyl-1-…

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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	8.76	-5.36	1	2	0	25	311.248	4	↓ MOL2 SDF SMILES Flexibase

70103573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazol-2-amine 5-bromo-N-[(1R)-2-cyclopropyl-1-…

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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	8.84	-5.4	1	2	0	25	311.248	4	↓ MOL2 SDF SMILES Flexibase

70103574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazol-2-amine 5-chloro-N-[(1S)-2-cyclopropyl-1…

Find On: PubMed — Wikipedia — Google

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)	4.48	8.66	-5.47	1	2	0	25	266.797	4	↓ MOL2 SDF SMILES Flexibase

70103575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,3-benzothiazol-2-amine 5-chloro-N-[(1R)-2-cyclopropyl-1…

Find On: PubMed — Wikipedia — Google

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)	4.48	8.66	-5.48	1	2	0	25	266.797	4	↓ MOL2 SDF SMILES Flexibase

70103576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-methyl-1,3-benzothiazol-2-amine N-[(1S)-2-cyclopropyl-1-methyl-e…

Find On: PubMed — Wikipedia — Google

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)	4.25	8.72	-6.94	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	9.14	-23.39	2	2	1	26	247.387	4	↓ MOL2 SDF SMILES Flexibase

70103577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-methyl-1,3-benzothiazol-2-amine N-[(1R)-2-cyclopropyl-1-methyl-e…

Find On: PubMed — Wikipedia — Google

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)	4.25	8.79	-6.91	1	2	0	25	246.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	9.21	-23.55	2	2	1	26	247.387	4	↓ MOL2 SDF SMILES Flexibase

70103578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine N-[(1S)-2-cyclopropyl-1-methyl-e…

Find On: PubMed — Wikipedia — Google

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)	4.69	9.04	-5.96	1	2	0	25	300.349	5	↓ MOL2 SDF SMILES Flexibase

70103579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine N-[(1R)-2-cyclopropyl-1-methyl-e…

Find On: PubMed — Wikipedia — Google

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)	4.69	9.12	-6.04	1	2	0	25	300.349	5	↓ MOL2 SDF SMILES Flexibase

70103580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-N-[(1S)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazol-2-amine 7-chloro-N-[(1S)-1-(cyclopropylm…

Find On: PubMed — Wikipedia — Google

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)	4.99	9.31	-5.82	1	2	0	25	280.824	5	↓ MOL2 SDF SMILES Flexibase

70103581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-N-[(1R)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazol-2-amine 7-chloro-N-[(1R)-1-(cyclopropylm…

Find On: PubMed — Wikipedia — Google

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)	4.99	9.4	-5.86	1	2	0	25	280.824	5	↓ MOL2 SDF SMILES Flexibase

70103582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]-5-fluoro-1,3-benzothiazol-2-amine N-[(1S)-1-(cyclopropylmethyl)pro…

Find On: PubMed — Wikipedia — Google

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)	4.50	8.87	-5.55	1	2	0	25	264.369	5	↓ MOL2 SDF SMILES Flexibase

70103583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]-5-fluoro-1,3-benzothiazol-2-amine N-[(1R)-1-(cyclopropylmethyl)pro…

Find On: PubMed — Wikipedia — Google

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)	4.50	8.96	-5.58	1	2	0	25	264.369	5	↓ MOL2 SDF SMILES Flexibase

70103584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1S)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazol-2-amine 5-bromo-N-[(1S)-1-(cyclopropylme…

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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)	5.14	9.42	-4.99	1	2	0	25	325.275	5	↓ MOL2 SDF SMILES Flexibase

70103585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1R)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazol-2-amine 5-bromo-N-[(1R)-1-(cyclopropylme…

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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)	5.14	9.5	-5.01	1	2	0	25	325.275	5	↓ MOL2 SDF SMILES Flexibase

70103586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1S)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazol-2-amine 5-chloro-N-[(1S)-1-(cyclopropylm…

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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)	5.01	9.31	-5.1	1	2	0	25	280.824	5	↓ MOL2 SDF SMILES Flexibase

70103587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1R)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazol-2-amine 5-chloro-N-[(1R)-1-(cyclopropylm…

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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)	5.01	9.4	-5.11	1	2	0	25	280.824	5	↓ MOL2 SDF SMILES Flexibase

70103588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]-5-methyl-1,3-benzothiazol-2-amine N-[(1S)-1-(cyclopropylmethyl)pro…

Find On: PubMed — Wikipedia — Google

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)	4.78	8.81	-7.06	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.78	9.23	-23.39	2	2	1	26	261.414	5	↓ MOL2 SDF SMILES Flexibase

70103589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]-5-methyl-1,3-benzothiazol-2-amine N-[(1R)-1-(cyclopropylmethyl)pro…

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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)	4.78	8.89	-7.07	1	2	0	25	260.406	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.78	9.31	-23.54	2	2	1	26	261.414	5	↓ MOL2 SDF SMILES Flexibase

70103590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine N-[(1S)-1-(cyclopropylmethyl)pro…

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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)	5.23	9.14	-6.16	1	2	0	25	314.376	6	↓ MOL2 SDF SMILES Flexibase

70103591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine N-[(1R)-1-(cyclopropylmethyl)pro…

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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)	5.23	9.22	-6.18	1	2	0	25	314.376	6	↓ MOL2 SDF SMILES Flexibase

70109971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazole-2,6-diamine N2-[(1S)-1-(cyclopropylmethyl)pr…

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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)	3.41	6.69	-6.64	3	3	0	51	261.394	5	↓ MOL2 SDF SMILES Flexibase

70109972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R)-1-(cyclopropylmethyl)propyl]-1,3-benzothiazole-2,6-diamine N2-[(1R)-1-(cyclopropylmethyl)pr…

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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)	3.41	6.78	-6.66	3	3	0	51	261.394	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 387402
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 = 387402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=387402&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": "387402"        

    });
</script>

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