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ZINC Item

Suppliers, Protomers, & Similar Substances

60021287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2S)-2-hydroxy-2-phenyl-acetyl (6R,7S)-3-[[5-(aminomethyl)-1,3,…

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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)	-0.54	3.26	-94.95	5	10	0	163	493.592	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	2.86	-68.55	4	10	-1	162	492.584	8	↓ MOL2 SDF SMILES Flexibase

60021289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenyl-acetyl (6R,7S)-3-[[5-(aminomethyl)-1,3,…

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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)	-0.54	3.29	-95.92	5	10	0	163	493.592	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	2.89	-69.4	4	10	-1	162	492.584	8	↓ MOL2 SDF SMILES Flexibase

60021290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2S)-2-hydroxy-2-phenyl-acetyl (6R,7R)-3-[[5-(aminomethyl)-1,3,…

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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)	-0.54	3.5	-94.54	5	10	0	163	493.592	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	3.1	-68.06	4	10	-1	162	492.584	8	↓ MOL2 SDF SMILES Flexibase

60021293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenyl-acetyl (6R,7R)-3-[[5-(aminomethyl)-1,3,…

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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)	-0.54	3.52	-94.08	5	10	0	163	493.592	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	3.12	-67.77	4	10	-1	162	492.584	8	↓ MOL2 SDF SMILES Flexibase

60021327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hy (6R,7R)-3-[[5-[(tert-butoxycarbo…

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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)	0.87	5.97	-65	3	12	-1	174	592.701	11	↓ MOL2 SDF SMILES Flexibase

60021328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hy (6S,7R)-3-[[5-[(tert-butoxycarbo…

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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)	0.87	5.73	-65.8	3	12	-1	174	592.701	11	↓ MOL2 SDF SMILES Flexibase

60021329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hy (6R,7S)-3-[[5-[(tert-butoxycarbo…

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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)	0.87	5.74	-67.14	3	12	-1	174	592.701	11	↓ MOL2 SDF SMILES Flexibase

60021330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-[(tert-butoxycarbonylamino)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hy (6S,7S)-3-[[5-[(tert-butoxycarbo…

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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)	0.87	5.96	-65.37	3	12	-1	174	592.701	11	↓ MOL2 SDF SMILES Flexibase

60023489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-2-(3-chloro-4-hydroxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(1 (6R,7S)-7-[[(2R)-2-(3-chloro-4-h…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	4.26	-116.31	2	12	-2	185	571.014	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5.03	-198.06	1	12	-3	188	570.006	9	↓ MOL2 SDF SMILES Flexibase

60023490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-2-(3-chloro-4-hydroxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(1 (6R,7R)-7-[[(2R)-2-(3-chloro-4-h…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	3.61	-127.03	2	12	-2	185	571.014	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.38	-206.06	1	12	-3	188	570.006	9	↓ MOL2 SDF SMILES Flexibase

60023491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-2-(3-chloro-4-hydroxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(1 (6S,7S)-7-[[(2R)-2-(3-chloro-4-h…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	3.66	-119.12	2	12	-2	185	571.014	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.43	-198.36	1	12	-3	188	570.006	9	↓ MOL2 SDF SMILES Flexibase

60023493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-(3-chloro-4-hydroxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(1 (6S,7R)-7-[[(2R)-2-(3-chloro-4-h…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	4.23	-124.72	2	12	-2	185	571.014	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	5	-203.9	1	12	-3	188	570.006	9	↓ MOL2 SDF SMILES Flexibase

60023494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-2-(3,4-dihydroxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(5-methyl-1,3 (6R,7S)-7-[[(2R)-2-(3,4-dihydrox…

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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)	-0.17	2.62	-123.41	3	13	-2	205	566.595	9	↓ MOL2 SDF SMILES Flexibase

60023495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-2-(3,4-dihydroxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(5-methyl-1,3 (6S,7S)-7-[[(2R)-2-(3,4-dihydrox…

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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)	-0.17	2.52	-124.43	3	13	-2	205	566.595	9	↓ MOL2 SDF SMILES Flexibase

60023496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-2-(3,4-dihydroxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(5-methyl-1,3 (6R,7R)-7-[[(2R)-2-(3,4-dihydrox…

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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)	-0.17	2.47	-131.61	3	13	-2	205	566.595	9	↓ MOL2 SDF SMILES Flexibase

60023497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-(3,4-dihydroxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(5-methyl-1,3 (6S,7R)-7-[[(2R)-2-(3,4-dihydrox…

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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)	-0.17	2.6	-131.67	3	13	-2	205	566.595	9	↓ MOL2 SDF SMILES Flexibase

60023520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-3-hydroxy-2-(4-hydroxyp (6R,7S)-3-[[5-(carboxymethyl)-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)	-0.24	5.12	-184.15	2	14	-3	225	593.597	11	↓ MOL2 SDF SMILES Flexibase

60023522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-3-hydroxy-2-(4-hydroxyp (6R,7R)-3-[[5-(carboxymethyl)-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)	-0.24	4.47	-197.87	2	14	-3	225	593.597	11	↓ MOL2 SDF SMILES Flexibase

60023523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-3-hydroxy-2-(4-hydroxyp (6S,7S)-3-[[5-(carboxymethyl)-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)	-0.24	4.51	-186.81	2	14	-3	225	593.597	11	↓ MOL2 SDF SMILES Flexibase

60023524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-3-hydroxy-2-(4-hydroxyp (6S,7R)-3-[[5-(carboxymethyl)-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)	-0.24	5.08	-198.1	2	14	-3	225	593.597	11	↓ MOL2 SDF SMILES Flexibase

60023529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-3-hydroxy-3-oxo-2-(3,4, (6R,7S)-3-[[5-(hydroxymethyl)-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)	-1.10	-3.16	-127.66	5	15	-2	246	598.593	10	↓ MOL2 SDF SMILES Flexibase

60023530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-3-hydroxy-3-oxo-2-(3,4, (6R,7R)-3-[[5-(hydroxymethyl)-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)	-1.10	-3.81	-139.85	5	15	-2	246	598.593	10	↓ MOL2 SDF SMILES Flexibase

60023531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-3-hydroxy-3-oxo-2-(3,4, (6S,7S)-3-[[5-(hydroxymethyl)-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)	-1.10	-3.77	-130.88	5	15	-2	246	598.593	10	↓ MOL2 SDF SMILES Flexibase

60023532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-3-hydroxy-3-oxo-2-(3,4, (6S,7R)-3-[[5-(hydroxymethyl)-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)	-1.10	-3.2	-137.86	5	15	-2	246	598.593	10	↓ MOL2 SDF SMILES Flexibase

2798285

Analogs

2798286
2798287
2798288
31545233

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-7-[(2-phenylacetyl)amino]-5-thia-1-a (6S,7S)-8-keto-3-[[(5-methyl-1,3…

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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)	1.25	8.16	-68.2	1	8	-1	115	461.57	7	↓ MOL2 SDF SMILES Flexibase

2798286

Analogs

2798287
2798288
2798285

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-7-[(2-phenylacetyl)amino]-5-thia-1-a (6R,7S)-8-keto-3-[[(5-methyl-1,3…

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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)	1.25	7.9	-69.86	1	8	-1	115	461.57	7	↓ MOL2 SDF SMILES Flexibase

2798287

Analogs

2798288
2798285

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-7-[(2-phenylacetyl)amino]-5-thia-1-a (6S,7R)-8-keto-3-[[(5-methyl-1,3…

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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)	1.25	7.91	-69.6	1	8	-1	115	461.57	7	↓ MOL2 SDF SMILES Flexibase

2798288

Analogs

2798285

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-7-[(2-phenylacetyl)amino]-5-thia-1-a (6R,7R)-8-keto-3-[[(5-methyl-1,3…

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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)	1.25	8.14	-68.11	1	8	-1	115	461.57	7	↓ MOL2 SDF SMILES Flexibase

2803188

Analogs

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Popular Name: (6S,7S)-7-[[2-(4-fluorophenyl)acetyl]amino]-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]- (6S,7S)-7-[[2-(4-fluorophenyl)ac…

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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)	1.41	7.93	-64.01	1	8	-1	115	479.56	7	↓ MOL2 SDF SMILES Flexibase

2803189

Analogs

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Popular Name: (6R,7S)-7-[[2-(4-fluorophenyl)acetyl]amino]-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]- (6R,7S)-7-[[2-(4-fluorophenyl)ac…

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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)	1.41	7	-73.81	1	8	-1	115	479.56	7	↓ MOL2 SDF SMILES Flexibase

2803190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[2-(4-fluorophenyl)acetyl]amino]-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]- (6S,7R)-7-[[2-(4-fluorophenyl)ac…

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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)	1.41	6.98	-71.85	1	8	-1	115	479.56	7	↓ MOL2 SDF SMILES Flexibase

2803191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[2-(4-fluorophenyl)acetyl]amino]-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]- (6R,7R)-7-[[2-(4-fluorophenyl)ac…

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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)	1.41	7.43	-71.78	1	8	-1	115	479.56	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197321
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 = 197321 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197321&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": "197321"        

    });
</script>

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