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ZINC Item

Suppliers, Protomers, & Similar Substances

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…

Find On: PubMed — Wikipedia — Google

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)	5.62	12.95	-33.06	1	5	0	66	515.034	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

20242239

Analogs

8597289
8597290

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-[(4-chlorophenyl)methyl]-dioxo-BLAHcarboxamide N-benzyl-[(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)	5.26	12.32	-30.1	1	5	0	66	501.007	5	↓ MOL2 SDF SMILES Flexibase

20242241

Analogs

8597289
8597290

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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)	5.26	12.32	-30.14	1	5	0	66	501.007	5	↓ MOL2 SDF SMILES Flexibase

20242264

Analogs

8597289
8597290

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N-(p-tolylmethyl)BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-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)	5.71	12.99	-30.17	1	5	0	66	515.034	5	↓ MOL2 SDF SMILES Flexibase

20242266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-dioxo-N-(p-tolylmethyl)BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-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)	5.71	12.99	-30.01	1	5	0	66	515.034	5	↓ MOL2 SDF SMILES Flexibase

20242328

Analogs

8597482
8597484

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-[(2-fluorophenyl)methyl]-N-methyl-dioxo-BLAHcarboxamide N-benzyl-[(2-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)	4.47	13.68	-37.06	0	5	0	58	498.579	5	↓ MOL2 SDF SMILES Flexibase

20242330

Analogs

8597482
8597484

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-[(2-fluorophenyl)methyl]-N-methyl-dioxo-BLAHcarboxamide N-benzyl-[(2-fluorophenyl)methyl…

Find On: PubMed — Wikipedia — Google

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)	4.47	13.39	-33.99	0	5	0	58	498.579	5	↓ MOL2 SDF SMILES Flexibase

20242371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-dioxo-N-[(1R)-1-phenylethyl]BLAHcarboxamide (2-fluorophenyl)methyl-dioxo-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)	5.26	12.72	-36.55	1	5	0	66	498.579	5	↓ MOL2 SDF SMILES Flexibase

20242373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-dioxo-N-[(1S)-1-phenylethyl]BLAHcarboxamide (2-fluorophenyl)methyl-dioxo-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)	5.26	12.72	-36.56	1	5	0	66	498.579	5	↓ MOL2 SDF SMILES Flexibase

20242375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-dioxo-N-[(1R)-1-phenylethyl]BLAHcarboxamide (2-fluorophenyl)methyl-dioxo-N-[…

Find On: PubMed — Wikipedia — Google

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)	5.26	12.53	-33.34	1	5	0	66	498.579	5	↓ MOL2 SDF SMILES Flexibase

20242377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-dioxo-N-[(1S)-1-phenylethyl]BLAHcarboxamide (2-fluorophenyl)methyl-dioxo-N-[…

Find On: PubMed — Wikipedia — Google

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)	5.26	12.43	-33.74	1	5	0	66	498.579	5	↓ MOL2 SDF SMILES Flexibase

20242405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-N-[(2-methoxyphenyl)methyl]-dioxo-BLAHcarboxamide (2-fluorophenyl)methyl-N-[(2-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)	4.71	11.23	-36.78	1	6	0	76	514.578	6	↓ MOL2 SDF SMILES Flexibase

20242407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-N-[(2-methoxyphenyl)methyl]-dioxo-BLAHcarboxamide (2-fluorophenyl)methyl-N-[(2-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)	4.71	11.05	-33.38	1	6	0	76	514.578	6	↓ MOL2 SDF SMILES Flexibase

20242496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-[(4-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-[(2-chlorophenyl)methyl]-[(4-f…

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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)	5.38	12.31	-30.65	1	5	0	66	518.997	5	↓ MOL2 SDF SMILES Flexibase

20242498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-[(4-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-[(2-chlorophenyl)methyl]-[(4-f…

Find On: PubMed — Wikipedia — Google

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)	5.38	12.31	-30.66	1	5	0	66	518.997	5	↓ MOL2 SDF SMILES Flexibase

20242500

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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)	5.43	12.39	-30.73	1	5	0	66	518.997	5	↓ MOL2 SDF SMILES Flexibase

20242502

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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)	5.43	12.4	-30.87	1	5	0	66	518.997	5	↓ MOL2 SDF SMILES Flexibase

20242512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-N-[(4-methoxyphenyl)methyl]-dioxo-BLAHcarboxamide (4-fluorophenyl)methyl-N-[(4-met…

Find On: PubMed — Wikipedia — Google

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)	4.81	11.19	-31.66	1	6	0	76	514.578	6	↓ MOL2 SDF SMILES Flexibase

20242514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-N-[(4-methoxyphenyl)methyl]-dioxo-BLAHcarboxamide (4-fluorophenyl)methyl-N-[(4-met…

Find On: PubMed — Wikipedia — Google

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)	4.81	11.19	-31.66	1	6	0	76	514.578	6	↓ MOL2 SDF SMILES Flexibase

20242516

Analogs

8597301
8597302

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-dioxo-N-(p-tolylmethyl)BLAHcarboxamide (4-fluorophenyl)methyl-dioxo-N-(…

Find On: PubMed — Wikipedia — Google

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)	5.20	12.54	-30.44	1	5	0	66	498.579	5	↓ MOL2 SDF SMILES Flexibase

20242518

Analogs

8597301
8597302

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-dioxo-N-(p-tolylmethyl)BLAHcarboxamide (4-fluorophenyl)methyl-dioxo-N-(…

Find On: PubMed — Wikipedia — Google

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)	5.20	12.54	-30.36	1	5	0	66	498.579	5	↓ MOL2 SDF SMILES Flexibase

20242556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-N-[(2-methoxyphenyl)methyl]-dioxo-BLAHcarboxamide (4-fluorophenyl)methyl-N-[(2-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)	4.76	11.26	-31.84	1	6	0	76	514.578	6	↓ MOL2 SDF SMILES Flexibase

20242558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-N-[(2-methoxyphenyl)methyl]-dioxo-BLAHcarboxamide (4-fluorophenyl)methyl-N-[(2-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)	4.76	11.26	-31.51	1	6	0	76	514.578	6	↓ MOL2 SDF SMILES Flexibase

20242560

Analogs

8597301
8597302

Draw Identity 99% 90% 80% 70%

Popular Name: N-bis[(4-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-bis[(4-fluorophenyl)methyl]-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)	4.91	11.95	-31.47	1	5	0	66	502.542	5	↓ MOL2 SDF SMILES Flexibase

20242562

Analogs

8597301
8597302

Draw Identity 99% 90% 80% 70%

Popular Name: N-bis[(4-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-bis[(4-fluorophenyl)methyl]-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)	4.91	11.94	-31.41	1	5	0	66	502.542	5	↓ MOL2 SDF SMILES Flexibase

20242644

Analogs

8597771
8597772

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-dioxo-N-(p-tolylmethyl)BLAHcarboxamide (2,5-dimethylphenyl)methyl-dioxo…

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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)	5.86	13.89	-35.7	1	5	0	66	508.643	5	↓ MOL2 SDF SMILES Flexibase

20242646

Analogs

8597771
8597772

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-dioxo-N-(p-tolylmethyl)BLAHcarboxamide (2,5-dimethylphenyl)methyl-dioxo…

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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)	5.86	13.19	-32.97	1	5	0	66	508.643	5	↓ MOL2 SDF SMILES Flexibase

20242745

Analogs

5058548
5058549

Draw Identity 99% 90% 80% 70%

Popular Name: N-dibenzyl-dioxo-BLAHcarboxamide N-dibenzyl-dioxo-BLAHcarboxamide

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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	11.8	-32.68	1	5	0	66	466.562	5	↓ MOL2 SDF SMILES Flexibase

20242747

Analogs

5058548
5058549

Draw Identity 99% 90% 80% 70%

Popular Name: N-dibenzyl-dioxo-BLAHcarboxamide N-dibenzyl-dioxo-BLAHcarboxamide

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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	11.8	-32.57	1	5	0	66	466.562	5	↓ MOL2 SDF SMILES Flexibase

20242757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-N-[(2-chlorophenyl)methyl]-dioxo-BLAHcarboxamide benzyl-N-[(2-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)	5.21	12.23	-32.8	1	5	0	66	501.007	5	↓ MOL2 SDF SMILES Flexibase

20242759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-N-[(2-chlorophenyl)methyl]-dioxo-BLAHcarboxamide benzyl-N-[(2-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)	5.21	12.24	-32.81	1	5	0	66	501.007	5	↓ MOL2 SDF SMILES Flexibase

20242761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-N-[(4-chlorophenyl)methyl]-dioxo-BLAHcarboxamide benzyl-N-[(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)	5.26	12.33	-32.84	1	5	0	66	501.007	5	↓ MOL2 SDF SMILES Flexibase

20242763

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Popular Name: benzyl-N-[(4-chlorophenyl)methyl]-dioxo-BLAHcarboxamide benzyl-N-[(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)	5.26	12.32	-32.8	1	5	0	66	501.007	5	↓ MOL2 SDF SMILES Flexibase

38139219

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-[(2,5-dimethylphenyl)methyl]-dioxo-BLAHcarboxamide N-[(2-chlorophenyl)methyl]-[(2,5…

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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)	6.04	13.45	-28.51	1	5	0	66	529.061	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 70071
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 = 70071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=70071&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "70071"        

    });
</script>

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