ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52880049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-phenyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic (2R)-2-phenyl-2-(1,3,4-thiadiazo…

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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)	1.44	5.04	-67.39	2	7	-1	107	291.312	4	↓ MOL2 SDF SMILES Flexibase

52880051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-phenyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic (2S)-2-phenyl-2-(1,3,4-thiadiazo…

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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)	1.44	5.04	-67.41	2	7	-1	107	291.312	4	↓ MOL2 SDF SMILES Flexibase

54448425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(2-ethoxyphenyl)methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.38	6.22	-16.81	2	6	0	76	334.445	6	↓ MOL2 SDF SMILES Flexibase

68857421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(3-ethoxyphenyl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea 1-[(1R)-1-(3-ethoxyphenyl)ethyl]…

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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	5.91	-18.46	2	6	0	76	320.418	6	↓ MOL2 SDF SMILES Flexibase

68858243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(3-ethoxyphenyl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea 1-[(1S)-1-(3-ethoxyphenyl)ethyl]…

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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	5.53	-16.42	2	6	0	76	360.361	6	↓ MOL2 SDF SMILES Flexibase

56736367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(2-fluorophenyl)methyl]urea 1-allyl-3-(5-tert-butyl-1,3,4-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)	4.00	9.75	-13.97	1	5	0	58	348.447	6	↓ MOL2 SDF SMILES Flexibase

56736444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-methoxyphenyl)methyl]urea 1-allyl-3-(5-tert-butyl-1,3,4-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)	3.94	9.16	-18.88	1	6	0	67	360.483	7	↓ MOL2 SDF SMILES Flexibase

56736479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2-dimethylaminoethyl)-1-[(4-fluorophenyl)methyl]urea 3-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.44	10.67	-64.81	2	6	1	63	380.513	7	↓ MOL2 SDF SMILES Flexibase

56736492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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	5.19	-17.77	2	7	0	85	350.444	6	↓ MOL2 SDF SMILES Flexibase

56736588

Analogs

40150610
40150611

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1S)-1-(2-fluorophenyl)ethyl]-1-methyl-urea 3-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.92	8.68	-21.6	1	5	0	58	336.436	4	↓ MOL2 SDF SMILES Flexibase

56736589

Analogs

40150610
40150611

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1R)-1-(2-fluorophenyl)ethyl]-1-methyl-urea 3-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.92	8.69	-21.42	1	5	0	58	336.436	4	↓ MOL2 SDF SMILES Flexibase

56736590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1S)-1-(2,5-difluorophenyl)ethyl]-1-methyl-urea 3-(5-tert-butyl-1,3,4-thiadiazol…

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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)	4.06	8.74	-18.77	1	5	0	58	354.426	4	↓ MOL2 SDF SMILES Flexibase

56736591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-urea 3-(5-tert-butyl-1,3,4-thiadiazol…

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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)	4.06	8.76	-18.73	1	5	0	58	354.426	4	↓ MOL2 SDF SMILES Flexibase

56736662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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	6	-19.78	2	7	0	85	364.471	6	↓ MOL2 SDF SMILES Flexibase

56736663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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	6	-19.8	2	7	0	85	364.471	6	↓ MOL2 SDF SMILES Flexibase

56736676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[3-(2-dimethylaminoethyloxy)phenyl]methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.06	7.64	-49.07	3	7	1	81	378.522	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.16	-17.36	2	7	0	79	377.514	8	↓ MOL2 SDF SMILES Flexibase

56736688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-N-propyl-benzamide 3-[[(5-tert-butyl-1,3,4-thiadiaz…

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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)	3.05	5.83	-22.46	3	7	0	96	375.498	7	↓ MOL2 SDF SMILES Flexibase

56736745

Analogs

43344183

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(1R)-1-(p-tolyl)ethyl]urea 3-(5-tert-butyl-1,3,4-thiadiazol…

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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)	4.25	9.18	-17.92	1	5	0	58	332.473	4	↓ MOL2 SDF SMILES Flexibase

56736746

Analogs

43344183

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(1S)-1-(p-tolyl)ethyl]urea 3-(5-tert-butyl-1,3,4-thiadiazol…

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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)	4.25	9.93	-16.67	1	5	0	58	332.473	4	↓ MOL2 SDF SMILES Flexibase

56736750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-N-[(1R)-1-methylpropyl]benzamide 3-[[(5-tert-butyl-1,3,4-thiadiaz…

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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)	3.38	6.83	-22.34	3	7	0	96	389.525	7	↓ MOL2 SDF SMILES Flexibase

56736751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-N-[(1S)-1-methylpropyl]benzamide 3-[[(5-tert-butyl-1,3,4-thiadiaz…

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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)	3.38	6.83	-22.34	3	7	0	96	389.525	7	↓ MOL2 SDF SMILES Flexibase

56736844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]phenyl]butanamide N-[4-[[(5-tert-butyl-1,3,4-thiad…

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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)	3.62	6.43	-20.8	3	7	0	96	375.498	7	↓ MOL2 SDF SMILES Flexibase

56736866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(3-ethoxyphenyl)methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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	6.18	-16.51	2	6	0	76	334.445	6	↓ MOL2 SDF SMILES Flexibase

56736911

Analogs

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Popular Name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-cyanophenyl)methyl]-1-propyl-urea 3-(5-tert-butyl-1,3,4-thiadiazol…

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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	10.46	-19.25	1	6	0	82	357.483	6	↓ MOL2 SDF SMILES Flexibase

56737317

Analogs

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Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	2.94	5.45	-18.15	2	7	0	85	364.471	8	↓ MOL2 SDF SMILES Flexibase

56737405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[2-(ethoxymethyl)phenyl]methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.28	6.8	-15.45	2	6	0	76	348.472	7	↓ MOL2 SDF SMILES Flexibase

56737414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(m-tolylmethyl)urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.42	6.62	-15.3	2	5	0	67	304.419	4	↓ MOL2 SDF SMILES Flexibase

56737881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(2-fluorophenyl)methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.11	5.97	-16.73	2	5	0	67	308.382	4	↓ MOL2 SDF SMILES Flexibase

56737896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.16	6.02	-15.93	2	5	0	67	308.382	4	↓ MOL2 SDF SMILES Flexibase

56737902

Analogs

43345100

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(p-tolylmethyl)urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.45	6.63	-15.27	2	5	0	67	304.419	4	↓ MOL2 SDF SMILES Flexibase

56737903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(3-methoxyphenyl)methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.03	5.25	-16.72	2	6	0	76	320.418	5	↓ MOL2 SDF SMILES Flexibase

56737916

Analogs

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Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	2.64	5.15	-18.64	2	7	0	85	350.444	6	↓ MOL2 SDF SMILES Flexibase

56737923

Analogs

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Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1S)-1-phenylethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.56	6.8	-16.01	2	5	0	67	304.419	4	↓ MOL2 SDF SMILES Flexibase

56737924

Analogs

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Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-phenylethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

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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)	3.56	6.8	-15.98	2	5	0	67	304.419	4	↓ MOL2 SDF SMILES Flexibase

68866239

Analogs

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Popular Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-(3-ethoxyphenyl)ethyl]urea 1-[5-(difluoromethyl)-1,3,4-thia…

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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)	2.80	5.42	-18.95	2	6	0	76	342.371	6	↓ MOL2 SDF SMILES Flexibase

57292623

Analogs

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Popular Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-hydroxyphenyl)methyl]urea 1-[5-(difluoromethyl)-1,3,4-thia…

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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)	1.35	1.5	-17.77	3	6	0	87	300.29	4	↓ MOL2 SDF SMILES Flexibase

57292634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(m-tolylmethyl)urea 1-[5-(difluoromethyl)-1,3,4-thia…

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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)	2.26	5.02	-16.16	2	5	0	67	298.318	4	↓ MOL2 SDF SMILES Flexibase

57292749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(3-hydroxyphenyl)methyl]urea 1-[5-(difluoromethyl)-1,3,4-thia…

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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)	1.33	1.5	-18.35	3	6	0	87	300.29	4	↓ MOL2 SDF SMILES Flexibase

57996951

Analogs

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Popular Name: 1-[(3,4-dichlorophenyl)methyl]-1-[3-(dimethylamino)propyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(3,4-dichlorophenyl)methyl]-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)	3.39	9.75	-65.24	2	6	1	63	389.332	7	↓ MOL2 SDF SMILES Flexibase

58313037

Analogs

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Popular Name: 1-[(1R)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(1R)-2,2-dimethyl-1-[3-(trifl…

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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)	4.03	7.34	-18.24	2	5	0	67	372.416	5	↓ MOL2 SDF SMILES Flexibase

58313040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(1S)-2,2-dimethyl-1-[3-(trifl…

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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)	4.03	7.34	-18.22	2	5	0	67	372.416	5	↓ MOL2 SDF SMILES Flexibase

58316864

Analogs

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Popular Name: 1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(1S)-2,2-dimethyl-1-[3-(trifl…

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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)	4.32	6.6	-18.2	2	5	0	67	358.389	5	↓ MOL2 SDF SMILES Flexibase

58316868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(1R)-2,2-dimethyl-1-[3-(trifl…

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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)	4.32	6.6	-18.23	2	5	0	67	358.389	5	↓ MOL2 SDF SMILES Flexibase

58534318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea 1-[(1R)-1-[3-(difluoromethoxy)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)	3.34	4.89	-17.55	2	6	0	76	382.314	6	↓ MOL2 SDF SMILES Flexibase

13796906

Analogs

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Popular Name: 1-benzyl-3-(5-thioxo-4H-1,3,4-thiadiazol-2-yl)urea 1-benzyl-3-(5-thioxo-4H-1,3,4-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)	2.08	3.98	-49.63	2	5	-1	67	265.343	3	↓ MOL2 SDF SMILES Flexibase

13796941

Analogs

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Popular Name: (2S)-N-methyl-2-phenyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]acetamide (2S)-N-methyl-2-phenyl-2-[(5-thi…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4100	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	4100	0.36	Binding ≤ 10μM

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)	1.37	2.53	-57.57	3	7	-1	96	322.395	4	↓ MOL2 SDF SMILES Flexibase

13797003

Analogs

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Popular Name: 1-benzyl-3-(1,3,4-thiadiazol-2-yl)urea 1-benzyl-3-(1,3,4-thiadiazol-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)	1.56	3.46	-15.65	2	5	0	67	234.284	3	↓ MOL2 SDF SMILES Flexibase

69175586

Analogs

43374528
43383480

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-1-(2-diethylaminoethyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea 1-benzyl-1-(2-diethylaminoethyl)…

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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	10.86	-59.84	2	6	1	63	362.523	9	↓ MOL2 SDF SMILES Flexibase

69664396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methyl-1-phenyl-propyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(1S)-1-methyl-1-phenyl-propyl…

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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)	3.07	5.38	-15.28	2	5	0	67	276.365	4	↓ MOL2 SDF SMILES Flexibase

69664397

Analogs

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Popular Name: 1-[(1R)-1-methyl-1-phenyl-propyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(1R)-1-methyl-1-phenyl-propyl…

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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)	3.07	5.4	-15.32	2	5	0	67	276.365	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30330
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 = 30330 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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