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ZINC Item

Suppliers, Protomers, & Similar Substances

20243008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-dimethoxyethyl)-N-methyl-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-(2,2-dimethoxyethyl)-N-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)	2.77	9.73	-21.06	0	8	0	93	508.596	7	↓ MOL2 SDF SMILES Flexibase

20243021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolylmethyl-trioxo-N-sec-butyl-BLAHcarboxamide m-tolylmethyl-trioxo-N-sec-butyl…

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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	10.07	-20.84	1	6	0	84	462.571	5	↓ MOL2 SDF SMILES Flexibase

20243023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolylmethyl-trioxo-N-sec-butyl-BLAHcarboxamide m-tolylmethyl-trioxo-N-sec-butyl…

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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	10.05	-20.86	1	6	0	84	462.571	5	↓ MOL2 SDF SMILES Flexibase

20243025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-(2-dimethylaminoethyl)-(m-toly…

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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)	3.08	9.6	-59.46	2	7	1	88	478.594	6	↓ MOL2 SDF SMILES Flexibase

20243029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-isopropyl-(m-tolylmethyl)-trio…

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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)	3.72	9.11	-20.92	1	6	0	84	448.544	4	↓ MOL2 SDF SMILES Flexibase

20243031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-(2-diethylaminoethyl)-(m-tolyl…

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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)	3.83	10.96	-57.64	2	7	1	88	506.648	8	↓ MOL2 SDF SMILES Flexibase

20243035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-(m-tolylmethyl)-trioxo-BLAHcarboxamide N-isopentyl-(m-tolylmethyl)-trio…

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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)	4.70	10.34	-20.74	1	6	0	84	476.598	6	↓ MOL2 SDF SMILES Flexibase

20243049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-trioxo-N,N-dipropyl-BLAHcarboxamide (4-chlorophenyl)methyl-trioxo-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)	4.83	12.24	-16.45	0	6	0	75	511.043	7	↓ MOL2 SDF SMILES Flexibase

20243051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2-cyanoethyl)-N-methyl-trioxo-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)	2.53	10.39	-23.06	0	7	0	99	493.972	5	↓ MOL2 SDF SMILES Flexibase

20243053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N,N-diethyl-trioxo-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)	3.83	10.74	-17.08	0	6	0	75	482.989	5	↓ MOL2 SDF SMILES Flexibase

20243064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-trioxo-N-sec-butyl-BLAHcarboxamide (4-chlorophenyl)methyl-trioxo-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)	4.51	9.92	-19.39	1	6	0	84	482.989	5	↓ MOL2 SDF SMILES Flexibase

20243066

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.51	9.92	-19.4	1	6	0	84	482.989	5	↓ MOL2 SDF SMILES Flexibase

20243072

Analogs

8597491
8597509

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2-dimethylaminoethyl)-trioxo-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)	3.33	9.54	-60.99	2	7	1	88	499.012	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7	-20.18	1	7	0	87	498.004	6	↓ MOL2 SDF SMILES Flexibase

20243074

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.97	8.96	-19.52	1	6	0	84	468.962	4	↓ MOL2 SDF SMILES Flexibase

20243076

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.18	8.89	-19.54	1	6	0	84	468.962	5	↓ MOL2 SDF SMILES Flexibase

20243078

Analogs

8597491
8597509

Draw Identity 99% 90% 80% 70%

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

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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)	4.08	10.7	-59.85	2	7	1	88	527.066	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	8.4	-19.96	1	7	0	87	526.058	8	↓ MOL2 SDF SMILES Flexibase

20243080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-(2,2-dimethoxyethyl)-trioxo-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)	3.24	7.17	-18.03	1	8	0	102	514.987	7	↓ MOL2 SDF SMILES Flexibase

20243084

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.95	10.19	-19.47	1	6	0	84	497.016	6	↓ MOL2 SDF SMILES Flexibase

20243094

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.93	8.93	-20.03	1	7	0	93	513.015	8	↓ MOL2 SDF SMILES Flexibase

20243096

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.74	9.67	-19.46	1	6	0	84	482.989	6	↓ MOL2 SDF SMILES Flexibase

20243100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K57183557-001-01-6 BRD-K57183557-001-01-6

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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	11.53	-17.94	0	6	0	75	494.588	7	↓ MOL2 SDF SMILES Flexibase

20243102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-[(2-fluorophenyl)methyl]-N-methyl-trioxo-BLAHcarboxamide N-(2-cyanoethyl)-[(2-fluoropheny…

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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)	1.97	9.73	-22.73	0	7	0	99	477.517	5	↓ MOL2 SDF SMILES Flexibase

20243108

Analogs

8597665
8597799

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-[(2-fluorophenyl)methyl]-trioxo-BLAHcarboxamide N,N-diethyl-[(2-fluorophenyl)met…

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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)	3.27	10.12	-18.63	0	6	0	75	466.534	5	↓ MOL2 SDF SMILES Flexibase

20243121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-trioxo-N-sec-butyl-BLAHcarboxamide (2-fluorophenyl)methyl-trioxo-N-…

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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)	3.95	9.26	-20.2	1	6	0	84	466.534	5	↓ MOL2 SDF SMILES Flexibase

20243123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-trioxo-N-sec-butyl-BLAHcarboxamide (2-fluorophenyl)methyl-trioxo-N-…

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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)	3.95	9.27	-20.22	1	6	0	84	466.534	5	↓ MOL2 SDF SMILES Flexibase

20243125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K62548061-001-01-2 BRD-K62548061-001-01-2

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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	8.3	-20.43	1	6	0	84	452.507	4	↓ MOL2 SDF SMILES Flexibase

20243127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-trioxo-N-propyl-BLAHcarboxamide (2-fluorophenyl)methyl-trioxo-N-…

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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)	3.62	8.25	-20.32	1	6	0	84	452.507	5	↓ MOL2 SDF SMILES Flexibase

20243152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-trioxo-N,N-dipropyl-BLAHcarboxamide (4-fluorophenyl)methyl-trioxo-N,…

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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)	4.32	11.79	-17	0	6	0	75	494.588	7	↓ MOL2 SDF SMILES Flexibase

20243156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-[(4-fluorophenyl)methyl]-N-methyl-trioxo-BLAHcarboxamide N-(2-cyanoethyl)-[(4-fluoropheny…

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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)	2.02	9.94	-23.54	0	7	0	99	477.517	5	↓ MOL2 SDF SMILES Flexibase

20243158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-dimethoxyethyl)-[(4-fluorophenyl)methyl]-N-methyl-trioxo-BLAHcarboxamide N-(2,2-dimethoxyethyl)-[(4-fluor…

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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)	2.50	9.18	-19.85	0	8	0	93	512.559	7	↓ MOL2 SDF SMILES Flexibase

20243160

Analogs

8597354

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-[(4-fluorophenyl)methyl]-trioxo-BLAHcarboxamide N,N-diethyl-[(4-fluorophenyl)met…

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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)	3.31	10.29	-17.52	0	6	0	75	466.534	5	↓ MOL2 SDF SMILES Flexibase

20243171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-diethoxyethyl)-[(4-fluorophenyl)methyl]-trioxo-BLAHcarboxamide N-(2,2-diethoxyethyl)-[(4-fluoro…

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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)	3.48	8.62	-18.09	1	8	0	102	526.586	9	↓ MOL2 SDF SMILES Flexibase

20243177

Analogs

8597885

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K56782544-001-01-2 BRD-K56782544-001-01-2

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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	9.09	-61.57	2	7	1	88	482.557	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.55	-20.69	1	7	0	87	481.549	6	↓ MOL2 SDF SMILES Flexibase

20243181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-N-isopropyl-trioxo-BLAHcarboxamide (4-fluorophenyl)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)	3.46	8.5	-20.01	1	6	0	84	452.507	4	↓ MOL2 SDF SMILES Flexibase

20243183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-dimethoxyethyl)-[(4-fluorophenyl)methyl]-trioxo-BLAHcarboxamide N-(2,2-dimethoxyethyl)-[(4-fluor…

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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)	2.73	6.71	-18.58	1	8	0	102	498.532	7	↓ MOL2 SDF SMILES Flexibase

20243185

Analogs

8597943

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Popular Name: (4-fluorophenyl)methyl-N-isopentyl-trioxo-BLAHcarboxamide (4-fluorophenyl)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)	4.44	9.74	-19.95	1	6	0	84	480.561	6	↓ MOL2 SDF SMILES Flexibase

20243187

Analogs

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Popular Name: (4-fluorophenyl)methyl-N-(2-methoxyethyl)-trioxo-BLAHcarboxamide (4-fluorophenyl)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)	2.77	6.75	-19.81	1	7	0	93	468.506	6	↓ MOL2 SDF SMILES Flexibase

20243197

Analogs

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Popular Name: N-(3-ethoxypropyl)-[(4-fluorophenyl)methyl]-trioxo-BLAHcarboxamide N-(3-ethoxypropyl)-[(4-fluorophe…

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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	8.48	-20.56	1	7	0	93	496.56	8	↓ MOL2 SDF SMILES Flexibase

20243199

Analogs

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Popular Name: (4-fluorophenyl)methyl-N-(3-methoxypropyl)-trioxo-BLAHcarboxamide (4-fluorophenyl)methyl-N-(3-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)	3.04	7.5	-20.63	1	7	0	93	482.533	7	↓ MOL2 SDF SMILES Flexibase

20243202

Analogs

8597943

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Popular Name: N-butyl-[(4-fluorophenyl)methyl]-trioxo-BLAHcarboxamide N-butyl-[(4-fluorophenyl)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)	4.22	9.22	-19.96	1	6	0	84	466.534	6	↓ MOL2 SDF SMILES Flexibase

20243206

Analogs

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Popular Name: (2,5-dimethylphenyl)methyl-trioxo-N,N-dipropyl-BLAHcarboxamide (2,5-dimethylphenyl)methyl-triox…

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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	13.2	-18.31	0	6	0	75	504.652	7	↓ MOL2 SDF SMILES Flexibase

20243208

Analogs

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Popular Name: N-(2-cyanoethyl)-[(2,5-dimethylphenyl)methyl]-N-methyl-trioxo-BLAHcarboxamide N-(2-cyanoethyl)-[(2,5-dimethylp…

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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)	2.68	11.24	-25.24	0	7	0	99	487.581	5	↓ MOL2 SDF SMILES Flexibase

20243212

Analogs

8598044

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Popular Name: (2,5-dimethylphenyl)methyl-N,N-diethyl-trioxo-BLAHcarboxamide (2,5-dimethylphenyl)methyl-N,N-d…

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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)	3.97	11.68	-19.07	0	6	0	75	476.598	5	↓ MOL2 SDF SMILES Flexibase

20243214

Analogs

8597972
8598033

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Popular Name: N-butyl-[(2,5-dimethylphenyl)methyl]-N-methyl-trioxo-BLAHcarboxamide N-butyl-[(2,5-dimethylphenyl)met…

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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)	4.66	12.36	-19.88	0	6	0	75	490.625	6	↓ MOL2 SDF SMILES Flexibase

20243226

Analogs

8597977

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Popular Name: N-(2-dimethylaminoethyl)-[(2,5-dimethylphenyl)methyl]-trioxo-BLAHcarboxamide N-(2-dimethylaminoethyl)-[(2,5-d…

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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)	3.48	9.57	-60.27	2	7	1	88	492.621	6	↓ MOL2 SDF SMILES Flexibase

20243232

Analogs

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Popular Name: (2,5-dimethylphenyl)methyl-N-isopropyl-trioxo-BLAHcarboxamide (2,5-dimethylphenyl)methyl-N-iso…

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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)	4.12	9.74	-21.98	1	6	0	84	462.571	4	↓ MOL2 SDF SMILES Flexibase

20243234

Analogs

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Popular Name: (2,5-dimethylphenyl)methyl-trioxo-N-propyl-BLAHcarboxamide (2,5-dimethylphenyl)methyl-triox…

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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)	4.33	9.79	-21.96	1	6	0	84	462.571	5	↓ MOL2 SDF SMILES Flexibase

20243240

Analogs

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Popular Name: N-(2,2-dimethoxyethyl)-[(2,5-dimethylphenyl)methyl]-trioxo-BLAHcarboxamide N-(2,2-dimethoxyethyl)-[(2,5-dim…

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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	7.98	-20.27	1	8	0	102	508.596	7	↓ MOL2 SDF SMILES Flexibase

20243244

Analogs

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Popular Name: (2,5-dimethylphenyl)methyl-N-isopentyl-trioxo-BLAHcarboxamide (2,5-dimethylphenyl)methyl-N-iso…

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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)	5.10	10.98	-21.81	1	6	0	84	490.625	6	↓ MOL2 SDF SMILES Flexibase

20243262

Analogs

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Popular Name: (2,5-dimethylphenyl)methyl-N-(3-ethoxypropyl)-trioxo-BLAHcarboxamide (2,5-dimethylphenyl)methyl-N-(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)	4.08	9.82	-22.26	1	7	0	93	506.624	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 70388
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 = 70388 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>
<script type="text/javascript">
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