ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36880387

Analogs

198891

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R*,4R*)-4-Aminocyclohexyl]isonicotinamide dihydrochloride N-[(1R*,4R*)-4-Aminocyclohexyl]i…

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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)	-0.36	2.2	-56.7	4	4	1	70	220.296	2	↓ MOL2 SDF SMILES Flexibase

36880519

Analogs

198891

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(methylamino)cyclohexyl]pyridine-4-carboxamide N-[4-(methylamino)cyclohexyl]pyr…

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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)	0.55	3.89	-51.29	3	4	1	59	234.323	3	↓ MOL2 SDF SMILES Flexibase

36880632

Analogs

198891

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(ethylamino)cyclohexyl]pyridine-4-carboxamide N-[4-(ethylamino)cyclohexyl]pyri…

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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)	0.92	4.33	-45.97	3	4	1	59	248.35	4	↓ MOL2 SDF SMILES Flexibase

36880720

Analogs

198891
3163013

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(propylamino)cyclohexyl]pyridine-4-carboxamide N-[4-(propylamino)cyclohexyl]pyr…

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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)	1.42	5.51	-51.13	3	4	1	59	262.377	5	↓ MOL2 SDF SMILES Flexibase

22764049

Analogs

27878521
27878528
27878535
27878541
37979676

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide 2-chloro-N-[(1S,2R)-2-(trifluoro…

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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)	3.56	6.85	-11.2	1	3	0	42	306.715	3	↓ MOL2 SDF SMILES Flexibase

22764053

Analogs

27878521
27878528
27878535
27878541
37979676

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide 2-chloro-N-[(1S,2S)-2-(trifluoro…

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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)	3.56	6.4	-9.21	1	3	0	42	306.715	3	↓ MOL2 SDF SMILES Flexibase

22764057

Analogs

27878521
27878528
27878535
27878541
37979676

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide 2-chloro-N-[(1R,2R)-2-(trifluoro…

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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)	3.56	6.4	-9.21	1	3	0	42	306.715	3	↓ MOL2 SDF SMILES Flexibase

22764061

Analogs

27878521
27878528
27878535
27878541
37979676

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide 2-chloro-N-[(1R,2S)-2-(trifluoro…

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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)	3.56	6.85	-11.17	1	3	0	42	306.715	3	↓ MOL2 SDF SMILES Flexibase

55430342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-propylcyclohexyl)pyridine-4-carboxamide N-(4-propylcyclohexyl)pyridine-4…

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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)	2.76	6.56	-8.53	1	3	0	42	246.354	4	↓ MOL2 SDF SMILES Flexibase

55475729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-N-(2-hydroxyethyl)pyridine-4-carboxamide N-cyclohexyl-N-(2-hydroxyethyl)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)	0.89	3.66	-9.05	1	4	0	53	248.326	4	↓ MOL2 SDF SMILES Flexibase

70113929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dichloro-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2,6-dichloro-N-[(1S,2R,4R)-2,4-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)	4.03	7.25	-6	1	3	0	42	301.217	2	↓ MOL2 SDF SMILES Flexibase

70113930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dichloro-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2,6-dichloro-N-[(1S,2R,4S)-2,4-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)	4.03	6.46	-6.48	1	3	0	42	301.217	2	↓ MOL2 SDF SMILES Flexibase

70113931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dichloro-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2,6-dichloro-N-[(1R,2R,4R)-2,4-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)	4.03	6.86	-6.71	1	3	0	42	301.217	2	↓ MOL2 SDF SMILES Flexibase

70113932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dichloro-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2,6-dichloro-N-[(1R,2R,4S)-2,4-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)	4.03	6.63	-6.64	1	3	0	42	301.217	2	↓ MOL2 SDF SMILES Flexibase

70113949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-2-fluoro-pyridine-4-carboxamide N-[(1S,2R,4R)-2,4-dimethylcycloh…

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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	6.35	-9.7	1	3	0	42	250.317	2	↓ MOL2 SDF SMILES Flexibase

70113950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-2-fluoro-pyridine-4-carboxamide N-[(1S,2R,4S)-2,4-dimethylcycloh…

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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	5.55	-10.3	1	3	0	42	250.317	2	↓ MOL2 SDF SMILES Flexibase

70113951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-2-fluoro-pyridine-4-carboxamide N-[(1R,2R,4R)-2,4-dimethylcycloh…

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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	5.96	-10.54	1	3	0	42	250.317	2	↓ MOL2 SDF SMILES Flexibase

70113952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-2-fluoro-pyridine-4-carboxamide N-[(1R,2R,4S)-2,4-dimethylcycloh…

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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	5.72	-10.53	1	3	0	42	250.317	2	↓ MOL2 SDF SMILES Flexibase

70113981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-chloro-N-[(1S,2R,4R)-2,4-dimet…

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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)	3.01	6.83	-8.88	1	3	0	42	266.772	2	↓ MOL2 SDF SMILES Flexibase

70113982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-chloro-N-[(1S,2R,4S)-2,4-dimet…

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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)	3.01	6.03	-9.43	1	3	0	42	266.772	2	↓ MOL2 SDF SMILES Flexibase

70113983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-chloro-N-[(1R,2R,4R)-2,4-dimet…

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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)	3.01	6.44	-9.71	1	3	0	42	266.772	2	↓ MOL2 SDF SMILES Flexibase

70113984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-chloro-N-[(1R,2R,4S)-2,4-dimet…

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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)	3.01	6.2	-9.64	1	3	0	42	266.772	2	↓ MOL2 SDF SMILES Flexibase

70116915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-amino-N-[(1S,2R,4R)-2,4-dimeth…

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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)	1.82	5.16	-8.42	3	4	0	68	247.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.63	-38.09	4	4	1	69	248.35	2	↓ MOL2 SDF SMILES Flexibase

70116916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-amino-N-[(1S,2R,4S)-2,4-dimeth…

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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)	1.82	4.36	-8.88	3	4	0	68	247.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	4.83	-38.26	4	4	1	69	248.35	2	↓ MOL2 SDF SMILES Flexibase

70116917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-amino-N-[(1R,2R,4R)-2,4-dimeth…

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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)	1.82	4.77	-9	3	4	0	68	247.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.25	-38.38	4	4	1	69	248.35	2	↓ MOL2 SDF SMILES Flexibase

70116918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-amino-N-[(1R,2R,4S)-2,4-dimeth…

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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)	1.82	4.54	-8.97	3	4	0	68	247.342	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.01	-38.45	4	4	1	69	248.35	2	↓ MOL2 SDF SMILES Flexibase

70116943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-6-(ethylamino)pyridine-4-carboxamide 2-chloro-N-[(1R,2S,4S)-2,4-dimet…

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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)	3.59	7.27	-6.12	2	4	0	54	309.841	4	↓ MOL2 SDF SMILES Flexibase

70116944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-6-(ethylamino)pyridine-4-carboxamide 2-chloro-N-[(1S,2S,4S)-2,4-dimet…

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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)	3.59	6.89	-6.66	2	4	0	54	309.841	4	↓ MOL2 SDF SMILES Flexibase

70116945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-6-(ethylamino)pyridine-4-carboxamide 2-chloro-N-[(1R,2S,4R)-2,4-dimet…

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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)	3.59	6.47	-6.54	2	4	0	54	309.841	4	↓ MOL2 SDF SMILES Flexibase

70116946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-6-(ethylamino)pyridine-4-carboxamide 2-chloro-N-[(1S,2S,4R)-2,4-dimet…

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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)	3.59	6.65	-6.64	2	4	0	54	309.841	4	↓ MOL2 SDF SMILES Flexibase

70116951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2-(propylamino)pyridine-4-carboxamide N-[(1R,2S,4S)-2,4-dimethylcycloh…

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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)	3.07	7.62	-8.04	2	4	0	54	289.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	8.1	-36.69	3	4	1	55	290.431	5	↓ MOL2 SDF SMILES Flexibase

70116952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2-(propylamino)pyridine-4-carboxamide N-[(1S,2S,4S)-2,4-dimethylcycloh…

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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)	3.07	7.24	-8.67	2	4	0	54	289.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	7.71	-36.97	3	4	1	55	290.431	5	↓ MOL2 SDF SMILES Flexibase

70116953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2-(propylamino)pyridine-4-carboxamide N-[(1R,2S,4R)-2,4-dimethylcycloh…

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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)	3.07	6.82	-8.52	2	4	0	54	289.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	7.3	-36.83	3	4	1	55	290.431	5	↓ MOL2 SDF SMILES Flexibase

70116954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2-(propylamino)pyridine-4-carboxamide N-[(1S,2S,4R)-2,4-dimethylcycloh…

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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)	3.07	7.01	-8.65	2	4	0	54	289.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	7.48	-37.05	3	4	1	55	290.431	5	↓ MOL2 SDF SMILES Flexibase

70116975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2-(ethylamino)pyridine-4-carboxamide N-[(1R,2S,4S)-2,4-dimethylcycloh…

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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)	2.57	6.86	-8.19	2	4	0	54	275.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.33	-36.27	3	4	1	55	276.404	4	↓ MOL2 SDF SMILES Flexibase

70116976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2-(ethylamino)pyridine-4-carboxamide N-[(1S,2S,4S)-2,4-dimethylcycloh…

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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)	2.57	6.48	-8.83	2	4	0	54	275.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.95	-36.55	3	4	1	55	276.404	4	↓ MOL2 SDF SMILES Flexibase

70116977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2-(ethylamino)pyridine-4-carboxamide N-[(1R,2S,4R)-2,4-dimethylcycloh…

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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)	2.57	6.06	-8.71	2	4	0	54	275.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.53	-36.43	3	4	1	55	276.404	4	↓ MOL2 SDF SMILES Flexibase

70116978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2-(ethylamino)pyridine-4-carboxamide N-[(1S,2S,4R)-2,4-dimethylcycloh…

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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)	2.57	6.24	-8.8	2	4	0	54	275.396	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.71	-36.65	3	4	1	55	276.404	4	↓ MOL2 SDF SMILES Flexibase

70116979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-2-(methylamino)pyridine-4-carboxamide N-[(1S,2R,4R)-2,4-dimethylcycloh…

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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)	2.19	6.06	-8.59	2	4	0	54	261.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	6.53	-36.73	3	4	1	55	262.377	3	↓ MOL2 SDF SMILES Flexibase

70116980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-2-(methylamino)pyridine-4-carboxamide N-[(1S,2R,4S)-2,4-dimethylcycloh…

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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)	2.19	5.26	-9.08	2	4	0	54	261.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.73	-36.95	3	4	1	55	262.377	3	↓ MOL2 SDF SMILES Flexibase

70116981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-2-(methylamino)pyridine-4-carboxamide N-[(1R,2R,4R)-2,4-dimethylcycloh…

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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)	2.19	5.67	-9.24	2	4	0	54	261.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	6.15	-37.08	3	4	1	55	262.377	3	↓ MOL2 SDF SMILES Flexibase

70116982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-2-(methylamino)pyridine-4-carboxamide N-[(1R,2R,4S)-2,4-dimethylcycloh…

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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)	2.19	5.44	-9.17	2	4	0	54	261.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.91	-37.17	3	4	1	55	262.377	3	↓ MOL2 SDF SMILES Flexibase

70116999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-6-(methylamino)pyridine-4-carboxamide 2-chloro-N-[(1S,2R,4R)-2,4-dimet…

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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)	3.21	6.48	-6.59	2	4	0	54	295.814	3	↓ MOL2 SDF SMILES Flexibase

70117000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-6-(methylamino)pyridine-4-carboxamide 2-chloro-N-[(1S,2R,4S)-2,4-dimet…

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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)	3.21	5.68	-7	2	4	0	54	295.814	3	↓ MOL2 SDF SMILES Flexibase

70117001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-6-(methylamino)pyridine-4-carboxamide 2-chloro-N-[(1R,2R,4R)-2,4-dimet…

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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)	3.21	6.1	-7.18	2	4	0	54	295.814	3	↓ MOL2 SDF SMILES Flexibase

70117002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-6-(methylamino)pyridine-4-carboxamide 2-chloro-N-[(1R,2R,4S)-2,4-dimet…

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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)	3.21	5.86	-7.12	2	4	0	54	295.814	3	↓ MOL2 SDF SMILES Flexibase

70117031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-6-chloro-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-amino-6-chloro-N-[(1S,2R,4R)-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)	2.84	5.58	-6.59	3	4	0	68	281.787	2	↓ MOL2 SDF SMILES Flexibase

70117032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-6-chloro-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-amino-6-chloro-N-[(1S,2R,4S)-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)	2.84	4.78	-6.99	3	4	0	68	281.787	2	↓ MOL2 SDF SMILES Flexibase

70117033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-6-chloro-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-amino-6-chloro-N-[(1R,2R,4R)-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)	2.84	5.19	-7.09	3	4	0	68	281.787	2	↓ MOL2 SDF SMILES Flexibase

70117034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-6-chloro-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyridine-4-carboxamide 2-amino-6-chloro-N-[(1R,2R,4S)-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)	2.84	4.96	-7.08	3	4	0	68	281.787	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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