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ZINC Item

Suppliers, Protomers, & Similar Substances

20242119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-N-methyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(2-cyanoethyl)-N-methyl-(o-tol…

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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	11.87	-37.06	0	6	0	81	457.555	5	↓ MOL2 SDF SMILES Flexibase

20242121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-N-methyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(2-cyanoethyl)-N-methyl-(o-tol…

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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	11.18	-37.03	0	6	0	81	457.555	5	↓ MOL2 SDF SMILES Flexibase

20242125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-(o-tolylmethyl)-oxo-BLAHone [(3S,5R)-3,5-dimethylpiperidine-…

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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)	4.98	13.53	-33.79	0	5	0	58	486.637	3	↓ MOL2 SDF SMILES Flexibase

20242128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-(o-tolylmethyl)-oxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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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)	4.98	13.43	-30.64	0	5	0	58	486.637	3	↓ MOL2 SDF SMILES Flexibase

20242130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-oxo-(piperidine-1-carbonyl)BLAHone o-tolylmethyl-oxo-(piperidine-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)	4.27	11.95	-29.01	0	5	0	58	458.583	3	↓ MOL2 SDF SMILES Flexibase

20242132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-oxo-(piperidine-1-carbonyl)BLAHone o-tolylmethyl-oxo-(piperidine-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)	4.27	12.36	-32.17	0	5	0	58	458.583	3	↓ MOL2 SDF SMILES Flexibase

20242134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-[(2-chlorophenyl)methyl]-(o-to…

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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)	5.62	12.55	-29.97	1	5	0	66	515.034	5	↓ MOL2 SDF SMILES Flexibase

20242136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-[(2-chlorophenyl)methyl]-(o-to…

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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)	5.62	12.95	-33.06	1	5	0	66	515.034	5	↓ MOL2 SDF SMILES Flexibase

20242138

Analogs

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Popular Name: N-cycloheptyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-cycloheptyl-(o-tolylmethyl)-di…

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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)	6.00	12.26	-31.29	1	5	0	66	486.637	4	↓ MOL2 SDF SMILES Flexibase

20242140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-cycloheptyl-(o-tolylmethyl)-di…

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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)	6.00	12.62	-34.65	1	5	0	66	486.637	4	↓ MOL2 SDF SMILES Flexibase

20242142

Analogs

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Popular Name: N-cyclooctyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-cyclooctyl-(o-tolylmethyl)-dio…

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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)	6.50	12.65	-31.18	1	5	0	66	500.664	4	↓ MOL2 SDF SMILES Flexibase

20242144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclooctyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-cyclooctyl-(o-tolylmethyl)-dio…

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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)	6.50	12.35	-34.92	1	5	0	66	500.664	4	↓ MOL2 SDF SMILES Flexibase

20242146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-isopropyl-(o-tolylmethyl)-diox…

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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)	4.26	10.34	-34.83	1	5	0	66	432.545	4	↓ MOL2 SDF SMILES Flexibase

20242148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-isopropyl-(o-tolylmethyl)-diox…

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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)	4.26	9.7	-34.85	1	5	0	66	432.545	4	↓ MOL2 SDF SMILES Flexibase

20242150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-dimethoxyethyl)-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(2,2-dimethoxyethyl)-(o-tolylm…

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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)	3.53	8.59	-31.96	1	7	0	85	478.57	7	↓ MOL2 SDF SMILES Flexibase

20242152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-dimethoxyethyl)-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(2,2-dimethoxyethyl)-(o-tolylm…

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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)	3.53	7.88	-32.16	1	7	0	85	478.57	7	↓ MOL2 SDF SMILES Flexibase

20242156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-cyclopropyl-(o-tolylmethyl)-di…

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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)	3.95	10.06	-31.27	1	5	0	66	430.529	4	↓ MOL2 SDF SMILES Flexibase

20242158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-cyclopropyl-(o-tolylmethyl)-di…

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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)	3.95	10.44	-34.6	1	5	0	66	430.529	4	↓ MOL2 SDF SMILES Flexibase

20242160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-isopentyl-(o-tolylmethyl)-diox…

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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)	5.24	11.57	-34.72	1	5	0	66	460.599	6	↓ MOL2 SDF SMILES Flexibase

20242162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-isopentyl-(o-tolylmethyl)-diox…

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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)	5.24	10.93	-34.67	1	5	0	66	460.599	6	↓ MOL2 SDF SMILES Flexibase

20242164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]BLAHcarboxamide o-tolylmethyl-dioxo-N-[[(2S)-tet…

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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)	3.96	9.14	-33.65	1	6	0	76	474.582	5	↓ MOL2 SDF SMILES Flexibase

20242165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]BLAHcarboxamide o-tolylmethyl-dioxo-N-[[(2S)-tet…

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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)	3.96	9.78	-36.71	1	6	0	76	474.582	5	↓ MOL2 SDF SMILES Flexibase

20242167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]BLAHcarboxamide o-tolylmethyl-dioxo-N-[[(2R)-tet…

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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)	3.96	9.4	-30.21	1	6	0	76	474.582	5	↓ MOL2 SDF SMILES Flexibase

20242169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]BLAHcarboxamide o-tolylmethyl-dioxo-N-[[(2R)-tet…

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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)	3.96	9.87	-36.27	1	6	0	76	474.582	5	↓ MOL2 SDF SMILES Flexibase

20242171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-[(2-methoxyphenyl)methyl]-(o-t…

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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)	4.99	11.9	-34.2	1	6	0	76	510.615	6	↓ MOL2 SDF SMILES Flexibase

20242173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-[(2-methoxyphenyl)methyl]-(o-t…

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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)	4.99	11.5	-30.92	1	6	0	76	510.615	6	↓ MOL2 SDF SMILES Flexibase

20242175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-dioxo-N-(2-thienylmethyl)BLAHcarboxamide o-tolylmethyl-dioxo-N-(2-thienyl…

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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)	4.88	11.24	-29.25	1	5	0	66	486.618	5	↓ MOL2 SDF SMILES Flexibase

20242177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-dioxo-N-(2-thienylmethyl)BLAHcarboxamide o-tolylmethyl-dioxo-N-(2-thienyl…

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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)	4.88	11.04	-32.31	1	5	0	66	486.618	5	↓ MOL2 SDF SMILES Flexibase

20242179

Analogs

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Popular Name: N-(3-ethoxypropyl)-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(3-ethoxypropyl)-(o-tolylmethy…

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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)	4.22	10.31	-34.65	1	6	0	76	476.598	8	↓ MOL2 SDF SMILES Flexibase

20242181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethoxypropyl)-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(3-ethoxypropyl)-(o-tolylmethy…

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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)	4.22	9.67	-34.69	1	6	0	76	476.598	8	↓ MOL2 SDF SMILES Flexibase

20242183

Analogs

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Popular Name: N-(3-methoxypropyl)-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(3-methoxypropyl)-(o-tolylmeth…

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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)	3.84	9.33	-34.79	1	6	0	76	462.571	7	↓ MOL2 SDF SMILES Flexibase

20242185

Analogs

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Popular Name: N-(3-methoxypropyl)-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(3-methoxypropyl)-(o-tolylmeth…

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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)	3.84	8.69	-34.83	1	6	0	76	462.571	7	↓ MOL2 SDF SMILES Flexibase

20242187

Analogs

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Popular Name: N-(3-isopropoxypropyl)-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(3-isopropoxypropyl)-(o-tolylm…

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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)	4.58	11.08	-34.55	1	6	0	76	490.625	8	↓ MOL2 SDF SMILES Flexibase

20242189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-(3-isopropoxypropyl)-(o-tolylm…

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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)	4.58	10.44	-34.53	1	6	0	76	490.625	8	↓ MOL2 SDF SMILES Flexibase

20242195

Analogs

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Popular Name: N-butyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-butyl-(o-tolylmethyl)-dioxo-BL…

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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)	5.02	11.05	-34.7	1	5	0	66	446.572	6	↓ MOL2 SDF SMILES Flexibase

20242197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-butyl-(o-tolylmethyl)-dioxo-BL…

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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)	5.02	10.41	-34.62	1	5	0	66	446.572	6	↓ MOL2 SDF SMILES Flexibase

20242199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N,N-dipropyl-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-N,N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.39	13.49	-28.07	0	5	0	58	495.044	7	↓ MOL2 SDF SMILES Flexibase

20242201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N,N-dipropyl-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-N,N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.39	13.41	-27.89	0	5	0	58	495.044	7	↓ MOL2 SDF SMILES Flexibase

20242203

Analogs

8597390
8597392

Draw Identity 99% 90% 80% 70%

Popular Name: azepane-1-carbonyl-[(4-chlorophenyl)methyl]-oxo-BLAHone azepane-1-carbonyl-[(4-chlorophe…

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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)	5.05	13.08	-29.21	0	5	0	58	493.028	3	↓ MOL2 SDF SMILES Flexibase

20242205

Analogs

8597390
8597392

Draw Identity 99% 90% 80% 70%

Popular Name: azepane-1-carbonyl-[(4-chlorophenyl)methyl]-oxo-BLAHone azepane-1-carbonyl-[(4-chlorophe…

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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)	5.05	13.05	-28.8	0	5	0	58	493.028	3	↓ MOL2 SDF SMILES Flexibase

20242207

Analogs

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Popular Name: (4-chlorophenyl)methyl-N-(2-cyanoethyl)-N-methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2-cyan…

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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)	3.10	11.63	-34.95	0	6	0	81	477.973	5	↓ MOL2 SDF SMILES Flexibase

20242209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2-cyanoethyl)-N-methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2-cyan…

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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)	3.10	11.57	-34.42	0	6	0	81	477.973	5	↓ MOL2 SDF SMILES Flexibase

20242211

Analogs

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Popular Name: (4-chlorophenyl)methyl-N-(2,2-dimethoxyethyl)-N-methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2,2-di…

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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)	3.58	10.37	-31.16	0	7	0	76	513.015	7	↓ MOL2 SDF SMILES Flexibase

20242213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2,2-dimethoxyethyl)-N-methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2,2-di…

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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)	3.58	10.75	-31.55	0	7	0	76	513.015	7	↓ MOL2 SDF SMILES Flexibase

20242215

Analogs

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Popular Name: (4-chlorophenyl)methyl-oxo-(pyrrolidine-1-carbonyl)BLAHone (4-chlorophenyl)methyl-oxo-(pyrr…

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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)	4.04	11.24	-30.89	0	5	0	58	464.974	3	↓ MOL2 SDF SMILES Flexibase

20242217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-oxo-(pyrrolidine-1-carbonyl)BLAHone (4-chlorophenyl)methyl-oxo-(pyrr…

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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)	4.04	11.27	-31.06	0	5	0	58	464.974	3	↓ MOL2 SDF SMILES Flexibase

20242219

Analogs

8597339
8597340

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-cyclohexyl-N-methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-cyclohe…

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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)	5.54	13.51	-30.44	0	5	0	58	507.055	4	↓ MOL2 SDF SMILES Flexibase

20242221

Analogs

8597339
8597340

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-cyclohexyl-N-methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-cyclohe…

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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)	5.54	13.53	-29.46	0	5	0	58	507.055	4	↓ MOL2 SDF SMILES Flexibase

20242223

Analogs

8597289
8597290

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N,N-diethyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N,N-dieth…

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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)	4.39	11.99	-28.9	0	5	0	58	466.99	5	↓ MOL2 SDF SMILES Flexibase

20242225

Analogs

8597289
8597290

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N,N-diethyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N,N-dieth…

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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)	4.39	11.91	-28.96	0	5	0	58	466.99	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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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">
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