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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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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)	2.82	11.18	-37.03	0	6	0	81	457.555	5	↓ 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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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)	3.53	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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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)	3.53	7.88	-32.16	1	7	0	85	478.57	7	↓ 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

20242179

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	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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

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

20242187

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	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

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	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

20242207

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

20242211

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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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)	3.58	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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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)	3.58	10.75	-31.55	0	7	0	76	513.015	7	↓ 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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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)	4.39	11.91	-28.96	0	5	0	58	466.99	5	↓ MOL2 SDF SMILES Flexibase

20242227

Analogs

8597390
8597392

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-[(4-chlorophenyl)methyl]-N-methyl-dioxo-BLAHcarboxamide N-butyl-[(4-chlorophenyl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.08	12.67	-30.14	0	5	0	58	481.017	6	↓ MOL2 SDF SMILES Flexibase

20242228

Analogs

8597390
8597392

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-[(4-chlorophenyl)methyl]-N-methyl-dioxo-BLAHcarboxamide N-butyl-[(4-chlorophenyl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.08	12.62	-30.14	0	5	0	58	481.017	6	↓ MOL2 SDF SMILES Flexibase

20242235

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.56	10.3	-28.91	1	7	0	85	527.042	9	↓ MOL2 SDF SMILES Flexibase

20242237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2,2-diethoxyethyl)-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)	4.56	10.25	-28.7	1	7	0	85	527.042	9	↓ MOL2 SDF SMILES Flexibase

20242243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N-sec-butyl-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-N-s…

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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)	5.07	11.11	-31.99	1	5	0	66	466.99	5	↓ MOL2 SDF SMILES Flexibase

20242245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N-sec-butyl-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-N-s…

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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)	5.07	11.1	-31.93	1	5	0	66	466.99	5	↓ MOL2 SDF SMILES Flexibase

20242247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N-sec-butyl-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-N-s…

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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)	5.07	11.11	-31.81	1	5	0	66	466.99	5	↓ MOL2 SDF SMILES Flexibase

20242249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N-sec-butyl-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-N-s…

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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)	5.07	11.11	-31.87	1	5	0	66	466.99	5	↓ MOL2 SDF SMILES Flexibase

20242258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(3-diethylaminopropyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(3-diet…

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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)	4.92	12.66	-72.25	2	6	1	71	525.094	9	↓ MOL2 SDF SMILES Flexibase

20242259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(3-diethylaminopropyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(3-diet…

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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)	4.92	12.92	-71.18	2	6	1	71	525.094	9	↓ MOL2 SDF SMILES Flexibase

20242260

Analogs

8597383
8597384

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2-dimethylaminoethyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2-dime…

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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)	3.89	10.73	-72.35	2	6	1	71	483.013	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.2	-32.53	1	6	0	70	482.005	6	↓ MOL2 SDF SMILES Flexibase

20242262

Analogs

8597383
8597384

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2-dimethylaminoethyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2-dime…

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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)	3.89	10.71	-72.17	2	6	1	71	483.013	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.18	-32.5	1	6	0	70	482.005	6	↓ MOL2 SDF SMILES Flexibase

20242268

Analogs

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Popular Name: (4-chlorophenyl)methyl-N-isopropyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-isoprop…

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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)	4.54	10.15	-31.98	1	5	0	66	452.963	4	↓ MOL2 SDF SMILES Flexibase

20242270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-isopropyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-isoprop…

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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)	4.54	10.13	-31.9	1	5	0	66	452.963	4	↓ MOL2 SDF SMILES Flexibase

20242272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N-propyl-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-N-p…

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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)	4.74	10.09	-31.92	1	5	0	66	452.963	5	↓ MOL2 SDF SMILES Flexibase

20242274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N-propyl-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-N-p…

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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)	4.74	10.07	-31.88	1	5	0	66	452.963	5	↓ MOL2 SDF SMILES Flexibase

20242276

Analogs

8597383
8597384

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2-diethylaminoethyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2-diet…

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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)	4.65	11.89	-70.99	2	6	1	71	511.067	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	9.58	-32.32	1	6	0	70	510.059	8	↓ MOL2 SDF SMILES Flexibase

20242278

Analogs

8597383
8597384

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2-diethylaminoethyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2-diet…

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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)	4.65	11.86	-70.92	2	6	1	71	511.067	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	9.57	-32.2	1	6	0	70	510.059	8	↓ MOL2 SDF SMILES Flexibase

20242280

Analogs

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Popular Name: (4-chlorophenyl)methyl-N-(2,2-dimethoxyethyl)-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)	3.81	8.38	-29.4	1	7	0	85	498.988	7	↓ MOL2 SDF SMILES Flexibase

20242282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2,2-dimethoxyethyl)-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)	3.81	8.34	-29.31	1	7	0	85	498.988	7	↓ MOL2 SDF SMILES Flexibase

20242288

Analogs

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Popular Name: (4-chlorophenyl)methyl-N-isopentyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-isopent…

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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)	5.52	11.38	-31.8	1	5	0	66	481.017	6	↓ MOL2 SDF SMILES Flexibase

20242290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-isopentyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-isopent…

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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)	5.52	11.36	-31.76	1	5	0	66	481.017	6	↓ MOL2 SDF SMILES Flexibase

20242292

Analogs

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Popular Name: (4-chlorophenyl)methyl-N-(2-methoxyethyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2-meth…

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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)	3.85	8.39	-31.36	1	6	0	76	468.962	6	↓ MOL2 SDF SMILES Flexibase

20242294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2-methoxyethyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(2-meth…

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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)	3.85	8.37	-31.28	1	6	0	76	468.962	6	↓ MOL2 SDF SMILES Flexibase

20242312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(3-ethoxypropyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(3-etho…

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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)	4.50	10.12	-31.84	1	6	0	76	497.016	8	↓ MOL2 SDF SMILES Flexibase

20242314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(3-ethoxypropyl)-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-(3-etho…

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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)	4.50	10.1	-31.78	1	6	0	76	497.016	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 70061
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 = 70061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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">
    window.zinc.embed('zinc-link', {
        "ring.id": "70061"        

    });
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