ZINC 12

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)	2.67	4.85	-42.91	4	6	1	75	336.456	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	2.36	-11.4	3	6	0	74	335.448	8	↓ MOL2 SDF SMILES Flexibase

62826085

Analogs

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Popular Name: 2-(cyclopentylmethylcarbamoylamino)-3,5-dimethyl-benzoic 2-(cyclopentylmethylcarbamoylami…

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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)	3.14	7.8	-50.28	2	5	-1	81	289.355	4	↓ MOL2 SDF SMILES Flexibase

62827132

Analogs

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Popular Name: 3-bromo-2-(cyclopentylmethylcarbamoylamino)benzoic 3-bromo-2-(cyclopentylmethylcarb…

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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)	4.03	7.02	-45.19	2	5	-1	81	340.197	4	↓ MOL2 SDF SMILES Flexibase

66666957

Analogs

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Popular Name: 1-(4-dimethylaminophenyl)-3-[(1-methylcyclopentyl)methyl]urea 1-(4-dimethylaminophenyl)-3-[(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)	3.58	6.64	-9.14	2	4	0	44	275.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	7.42	-24.65	3	4	0	46	276.404	4	↓ MOL2 SDF SMILES Flexibase

66667056

Analogs

43231648

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Popular Name: 1-[(1-methylcyclopentyl)methyl]-3-(2,3,4-trifluorophenyl)urea 1-[(1-methylcyclopentyl)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)	3.82	6.48	-6.15	2	3	0	41	286.297	3	↓ MOL2 SDF SMILES Flexibase

66667106

Analogs

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Popular Name: 1-(3,5-dimethoxyphenyl)-3-[(1-methylcyclopentyl)methyl]urea 1-(3,5-dimethoxyphenyl)-3-[(1-me…

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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	4.85	-11.02	2	5	0	60	292.379	5	↓ MOL2 SDF SMILES Flexibase

66667132

Analogs

43280037

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Popular Name: 1-(2,5-dimethoxyphenyl)-3-[(1-methylcyclopentyl)methyl]urea 1-(2,5-dimethoxyphenyl)-3-[(1-me…

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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	4.93	-10.87	2	5	0	60	292.379	5	↓ MOL2 SDF SMILES Flexibase

66667161

Analogs

43330446

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Popular Name: 1-(2,4-dimethoxyphenyl)-3-[(1-methylcyclopentyl)methyl]urea 1-(2,4-dimethoxyphenyl)-3-[(1-me…

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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	4.93	-8.42	2	5	0	60	292.379	5	↓ MOL2 SDF SMILES Flexibase

66667191

Analogs

43346389

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Popular Name: 1-[(1-methylcyclopentyl)methyl]-3-(2-methyl-3-nitro-phenyl)urea 1-[(1-methylcyclopentyl)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)	3.78	7.73	-8.82	2	6	0	87	291.351	4	↓ MOL2 SDF SMILES Flexibase

66667310

Analogs

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Popular Name: N,N-diethyl-3-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide N,N-diethyl-3-[(1-methylcyclopen…

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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)	3.17	7.98	-17.7	2	5	0	61	331.46	6	↓ MOL2 SDF SMILES Flexibase

66667653

Analogs

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Popular Name: 1-[2-(dimethylamino)phenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[2-(dimethylamino)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)	3.53	7.45	-7.23	2	4	0	44	275.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	7.82	-39.93	3	4	1	46	276.404	4	↓ MOL2 SDF SMILES Flexibase

66667656

Analogs

44101419

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Popular Name: 2-methyl-N-[3-[(1-methylcyclopentyl)methylcarbamoylamino]phenyl]propanamide 2-methyl-N-[3-[(1-methylcyclopen…

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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)	3.75	6.61	-12.56	3	5	0	70	317.433	5	↓ MOL2 SDF SMILES Flexibase

66667800

Analogs

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Popular Name: 1-[3-(methoxymethyl)phenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[3-(methoxymethyl)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)	3.40	5.98	-10.72	2	4	0	50	276.38	5	↓ MOL2 SDF SMILES Flexibase

66667809

Analogs

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Popular Name: 1-[4-(2-methoxyethoxy)phenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[4-(2-methoxyethoxy)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)	3.42	5.72	-10.69	2	5	0	60	306.406	7	↓ MOL2 SDF SMILES Flexibase

66667907

Analogs

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Popular Name: 3-[(1-methylcyclopentyl)methylcarbamoylamino]-N-propyl-benzamide 3-[(1-methylcyclopentyl)methylca…

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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)	3.52	6.09	-18.87	3	5	0	70	317.433	6	↓ MOL2 SDF SMILES Flexibase

66667946

Analogs

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Popular Name: N-ethyl-4-methyl-3-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide N-ethyl-4-methyl-3-[(1-methylcyc…

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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	6.19	-18.71	3	5	0	70	317.433	5	↓ MOL2 SDF SMILES Flexibase

66668031

Analogs

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Popular Name: 2-methyl-N-[4-methyl-3-[(1-methylcyclopentyl)methylcarbamoylamino]phenyl]propanamide 2-methyl-N-[4-methyl-3-[(1-methy…

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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)	4.15	7.49	-11.5	3	5	0	70	331.46	5	↓ MOL2 SDF SMILES Flexibase

66668066

Analogs

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Popular Name: 4-methyl-3-[(1-methylcyclopentyl)methylcarbamoylamino]-N-(2,2,2-trifluoroethyl)benzamide 4-methyl-3-[(1-methylcyclopentyl…

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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	6.72	-15.92	3	5	0	70	371.403	6	↓ MOL2 SDF SMILES Flexibase

66668100

Analogs

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Popular Name: 1-(3-fluoro-4-methoxy-phenyl)-3-[(1-methylcyclopentyl)methyl]urea 1-(3-fluoro-4-methoxy-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)	3.62	5.6	-13.08	2	4	0	50	280.343	4	↓ MOL2 SDF SMILES Flexibase

66668176

Analogs

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Popular Name: N-(3-ethoxypropyl)-3-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide N-(3-ethoxypropyl)-3-[(1-methylc…

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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)	3.27	6.12	-18.8	3	6	0	79	361.486	9	↓ MOL2 SDF SMILES Flexibase

66668216

Analogs

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Popular Name: 1-[3-(2-ethoxyethoxymethyl)phenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[3-(2-ethoxyethoxymethyl)pheny…

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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	7.13	-11.35	2	5	0	60	334.46	9	↓ MOL2 SDF SMILES Flexibase

66668312

Analogs

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Popular Name: N-isopropyl-4-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide N-isopropyl-4-[(1-methylcyclopen…

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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)	3.34	6.19	-11.68	3	5	0	70	317.433	5	↓ MOL2 SDF SMILES Flexibase

66668317

Analogs

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Popular Name: N-ethyl-3-methyl-4-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide N-ethyl-3-methyl-4-[(1-methylcyc…

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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	6.25	-11.69	3	5	0	70	317.433	5	↓ MOL2 SDF SMILES Flexibase

66668347

Analogs

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Popular Name: N-allyl-4-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide N-allyl-4-[(1-methylcyclopentyl)…

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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	5.91	-15.18	3	5	0	70	315.417	6	↓ MOL2 SDF SMILES Flexibase

66668623

Analogs

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Popular Name: 1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[3-fluoro-4-(2-methoxyethoxy)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)	3.51	5.8	-15.37	2	5	0	60	324.396	7	↓ MOL2 SDF SMILES Flexibase

66668627

Analogs

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Popular Name: N,N-dimethyl-2-[5-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]phenoxy]acetamide N,N-dimethyl-2-[5-methyl-2-[(1-m…

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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	7.83	-14.85	2	6	0	71	347.459	6	↓ MOL2 SDF SMILES Flexibase

66668629

Analogs

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Popular Name: N,N-diethyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide N,N-diethyl-2-[(1-methylcyclopen…

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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)	3.14	8.32	-11.31	2	5	0	61	331.46	6	↓ MOL2 SDF SMILES Flexibase

66668839

Analogs

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Popular Name: 1-[3-(2-isopropoxyethoxymethyl)phenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[3-(2-isopropoxyethoxymethyl)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)	3.94	7.88	-11.27	2	5	0	60	348.487	9	↓ MOL2 SDF SMILES Flexibase

66668924

Analogs

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Popular Name: 1-[(1-methylcyclopentyl)methyl]-3-[2-(methylsulfonylmethyl)phenyl]urea 1-[(1-methylcyclopentyl)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)	2.79	4.79	-17.7	2	5	0	75	324.446	5	↓ MOL2 SDF SMILES Flexibase

66680061

Analogs

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Popular Name: 1-(4-methoxy-2-methyl-phenyl)-3-[(1-methylcyclopentyl)methyl]urea 1-(4-methoxy-2-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)	3.90	6.42	-9.05	2	4	0	50	276.38	4	↓ MOL2 SDF SMILES Flexibase

66680092

Analogs

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Popular Name: 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[3-(difluoromethylsulfonyl)phe…

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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)	2.88	4.17	-12.58	2	5	0	75	346.399	5	↓ MOL2 SDF SMILES Flexibase

66680261

Analogs

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Popular Name: 4-chloro-N-isopropyl-N-methyl-3-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide 4-chloro-N-isopropyl-N-methyl-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)	3.72	8.27	-16.16	2	5	0	61	365.905	5	↓ MOL2 SDF SMILES Flexibase

66686274

Analogs

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Popular Name: N-isopropyl-2-methyl-5-[(1-methylcyclopentyl)methylcarbamoylamino]benzamide N-isopropyl-2-methyl-5-[(1-methy…

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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	6.87	-11.13	3	5	0	70	331.46	5	↓ MOL2 SDF SMILES Flexibase

63009266

Analogs

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Popular Name: 4-(cyclopentylmethylcarbamoylamino)-3-fluoro-benzoic 4-(cyclopentylmethylcarbamoylami…

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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)	3.23	6.23	-48.01	2	5	-1	81	279.291	4	↓ MOL2 SDF SMILES Flexibase

66953821

Analogs

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Popular Name: 1-[2-[(1S)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[2-[(1S)-2-cyano-1-methyl-ethy…

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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)	3.68	9.19	-14.63	2	4	0	65	331.485	6	↓ MOL2 SDF SMILES Flexibase

66953822

Analogs

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Popular Name: 1-[2-[(1R)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-3-[(1-methylcyclopentyl)methyl]urea 1-[2-[(1R)-2-cyano-1-methyl-ethy…

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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)	3.68	9.2	-13.63	2	4	0	65	331.485	6	↓ MOL2 SDF SMILES Flexibase

70308411

Analogs

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Popular Name: 1-(3-aminophenyl)-3-[(1S)-1-cyclopentylethyl]urea 1-(3-aminophenyl)-3-[(1S)-1-cycl…

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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)	2.61	4.36	-9.12	4	4	0	67	247.342	3	↓ MOL2 SDF SMILES Flexibase

70308412

Analogs

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Popular Name: 1-(3-aminophenyl)-3-[(1R)-1-cyclopentylethyl]urea 1-(3-aminophenyl)-3-[(1R)-1-cycl…

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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)	2.61	4.12	-9.19	4	4	0	67	247.342	3	↓ MOL2 SDF SMILES Flexibase

70308413

Analogs

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Popular Name: 1-(4-aminophenyl)-3-[(1S)-1-cyclopentylethyl]urea 1-(4-aminophenyl)-3-[(1S)-1-cycl…

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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)	2.63	4.36	-9.33	4	4	0	67	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	4.22	-47.13	5	4	1	69	248.35	3	↓ MOL2 SDF SMILES Flexibase

70308414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-aminophenyl)-3-[(1R)-1-cyclopentylethyl]urea 1-(4-aminophenyl)-3-[(1R)-1-cycl…

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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)	2.63	4.15	-9.28	4	4	0	67	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	4.02	-47.15	5	4	1	69	248.35	3	↓ MOL2 SDF SMILES Flexibase

70308521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(aminomethyl)phenyl]-3-[(1S)-1-cyclopentylethyl]urea 1-[4-(aminomethyl)phenyl]-3-[(1S…

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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)	2.74	4.52	-48.48	5	4	1	69	262.377	4	↓ MOL2 SDF SMILES Flexibase

70308522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(aminomethyl)phenyl]-3-[(1R)-1-cyclopentylethyl]urea 1-[4-(aminomethyl)phenyl]-3-[(1R…

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)	2.74	4.32	-48.55	5	4	1	69	262.377	4	↓ MOL2 SDF SMILES Flexibase

70308523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(aminomethyl)phenyl]-3-[(1S)-1-cyclopentylethyl]urea 1-[3-(aminomethyl)phenyl]-3-[(1S…

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)	2.72	4.52	-53.94	5	4	1	69	262.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	4.12	-8.77	4	4	0	67	261.369	4	↓ MOL2 SDF SMILES Flexibase

70308524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(aminomethyl)phenyl]-3-[(1R)-1-cyclopentylethyl]urea 1-[3-(aminomethyl)phenyl]-3-[(1R…

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)	2.72	4.32	-54.09	5	4	1	69	262.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	3.92	-8.81	4	4	0	67	261.369	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20423
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 = 20423 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20423&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": "20423"        

    });
</script>

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