ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

748651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(4-chlorophenyl)-3-[4-piperidi…

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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)	4.13	-3.76	-14.27	2	6	0	64	426.948	4	↓ MOL2 SDF SMILES Flexibase

748653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3-chlorophenyl)-3-[4-piperidi…

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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)	4.10	-3.68	-13.43	2	6	0	64	426.948	4	↓ MOL2 SDF SMILES Flexibase

748654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea 1-[4-piperidino-3-(pyrrolidine-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)	4.32	9.87	-17.07	2	6	0	65	460.5	5	↓ MOL2 SDF SMILES Flexibase

748656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(m-tolyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(m-tolyl)-3-[4-piperidino-3-(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)	3.88	-3.29	-14.17	2	6	0	64	406.53	4	↓ MOL2 SDF SMILES Flexibase

748659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoic-acid-ethyl-ester 4-[[4-piperidino-3-(pyrrolidine-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	10.44	-22.46	2	8	0	91	464.566	7	↓ MOL2 SDF SMILES Flexibase

748660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-fluorophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2-fluorophenyl)-3-[4-piperidi…

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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)	3.57	-2.83	-13.05	2	6	0	64	410.493	4	↓ MOL2 SDF SMILES Flexibase

748661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea 1-[4-piperidino-3-(pyrrolidine-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)	4.30	10.16	-14.72	2	6	0	65	460.5	5	↓ MOL2 SDF SMILES Flexibase

748664

Analogs

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Popular Name: 1-(2-bromophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2-bromophenyl)-3-[4-piperidin…

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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)	4.21	9.62	-14.82	2	6	0	65	471.399	4	↓ MOL2 SDF SMILES Flexibase

748665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3-bromophenyl)-3-[4-piperidin…

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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)	4.24	9.53	-16.78	2	6	0	65	471.399	4	↓ MOL2 SDF SMILES Flexibase

748666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(4-bromophenyl)-3-[4-piperidin…

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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	9.49	-17.93	2	6	0	65	471.399	4	↓ MOL2 SDF SMILES Flexibase

748667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-cyanophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3-cyanophenyl)-3-[4-piperidin…

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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)	3.18	-2.16	-19.71	2	7	0	88	417.513	4	↓ MOL2 SDF SMILES Flexibase

748668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-difluorophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2,4-difluorophenyl)-3-[4-pipe…

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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)	3.71	9.03	-15.06	2	6	0	65	428.483	4	↓ MOL2 SDF SMILES Flexibase

748669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethoxyphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2,4-dimethoxyphenyl)-3-[4-pip…

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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)	3.49	7.61	-17.3	2	8	0	83	452.555	6	↓ MOL2 SDF SMILES Flexibase

748670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dimethylphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2,6-dimethylphenyl)-3-[4-pipe…

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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	-2.7	-13.88	2	6	0	64	420.557	4	↓ MOL2 SDF SMILES Flexibase

748671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]-3-p-phenetyl-urea 1-[4-piperidino-3-(pyrrolidine-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	-3.59	-15.04	2	7	0	73	436.556	6	↓ MOL2 SDF SMILES Flexibase

748672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethylphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(4-ethylphenyl)-3-[4-piperidin…

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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)	4.37	-3.14	-14.08	2	6	0	64	420.557	5	↓ MOL2 SDF SMILES Flexibase

748673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-p-cumenyl-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-p-cumenyl-3-[4-piperidino-3-(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)	4.96	10.8	-17.48	2	6	0	65	434.584	5	↓ MOL2 SDF SMILES Flexibase

748674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methoxyphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3-methoxyphenyl)-3-[4-piperid…

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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	-3.6	-17.38	2	7	0	73	422.529	5	↓ MOL2 SDF SMILES Flexibase

748675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(4-methoxyphenyl)-3-[4-piperid…

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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)	3.51	-3.61	-15.2	2	7	0	73	422.529	5	↓ MOL2 SDF SMILES Flexibase

748676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(methylthio)phenyl]-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-[4-(methylthio)phenyl]-3-[4-pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	9.91	-18.37	2	6	0	65	438.597	5	↓ MOL2 SDF SMILES Flexibase

748677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(o-tolyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(o-tolyl)-3-[4-piperidino-3-(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)	3.85	-3.1	-14.04	2	6	0	64	406.53	4	↓ MOL2 SDF SMILES Flexibase

748679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-4-methyl-phenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3-chloro-4-methyl-phenyl)-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)	4.51	10.05	-16.91	2	6	0	65	440.975	4	↓ MOL2 SDF SMILES Flexibase

748680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethylphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2,4-dimethylphenyl)-3-[4-pipe…

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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)	4.28	-2.72	-14.22	2	6	0	64	420.557	4	↓ MOL2 SDF SMILES Flexibase

748681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-difluorophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3,4-difluorophenyl)-3-[4-pipe…

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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)	3.71	9.04	-18.74	2	6	0	65	428.483	4	↓ MOL2 SDF SMILES Flexibase

748682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-ethylphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3-ethylphenyl)-3-[4-piperidin…

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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)	4.34	-3.05	-13.99	2	6	0	64	420.557	5	↓ MOL2 SDF SMILES Flexibase

748683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3,4-dimethylphenyl)-3-[4-pipe…

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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)	4.28	-2.91	-14.45	2	6	0	64	420.557	4	↓ MOL2 SDF SMILES Flexibase

748684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,3-dimethylphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2,3-dimethylphenyl)-3-[4-pipe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	-2.86	-14.12	2	6	0	64	420.557	4	↓ MOL2 SDF SMILES Flexibase

748685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-4-fluoro-phenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(3-chloro-4-fluoro-phenyl)-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)	4.22	9.49	-18.06	2	6	0	65	444.938	4	↓ MOL2 SDF SMILES Flexibase

748686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethylphenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2-ethylphenyl)-3-[4-piperidin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	-2.86	-13.48	2	6	0	64	420.557	5	↓ MOL2 SDF SMILES Flexibase

748687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-o-phenetyl-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-o-phenetyl-3-[4-piperidino-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)	3.83	-3.47	-13.57	2	7	0	73	436.556	6	↓ MOL2 SDF SMILES Flexibase

748688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dichlorophenyl)-3-[4-piperidino-3-(pyrrolidine-1-carbonyl)phenyl]urea 1-(2,6-dichlorophenyl)-3-[4-pipe…

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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	9.98	-16.19	2	6	0	65	461.393	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 815
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 = 815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=815&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": "815"        

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