ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM
Z80036-1-O	BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other	Other	31	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	6.9	0.29	Binding ≤ 1μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	6.9	0.29	Binding ≤ 10μM
Z80036	Z80036	BaF3 (IL-3-dependent Pro-B-cells)	1857	0.20	Functional ≤ 10μM

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)	3.37	11.71	-47.46	4	8	1	98	549.577	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	9.33	-15.12	3	8	0	97	548.569	5	↓ MOL2 SDF SMILES Flexibase

11535673

Analogs

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Popular Name: 6-Bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one 6-Bromo-1H-imidazo[4,5-b]pyridin…

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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)	1.13	1.15	-6.64	2	4	0	62	214.022	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	1.43	-38.45	3	4	1	63	215.03	0	↓ MOL2 SDF SMILES Flexibase

19454699

Analogs

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Popular Name: 2-(3-isopropyl-2-oxo-imidazo[4,5-b]pyridin-1-yl)-N-(6-methoxy-3-pyridyl)acetamide 2-(3-isopropyl-2-oxo-imidazo[4,5…

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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)	1.18	5.24	-22.38	1	8	0	91	341.371	5	↓ MOL2 SDF SMILES Flexibase

19454700

Analogs

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Popular Name: 2-(3-isopropyl-2-oxo-imidazo[4,5-b]pyridin-1-yl)-N-(1-oxo-3H-isobenzofuran-5-yl)acetamide 2-(3-isopropyl-2-oxo-imidazo[4,5…

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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)	1.44	8.91	-25.85	1	8	0	95	366.377	4	↓ MOL2 SDF SMILES Flexibase

19454702

Analogs

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Popular Name: 2-(3-isopropyl-2-oxo-imidazo[4,5-b]pyridin-1-yl)-N-(5-quinolyl)acetamide 2-(3-isopropyl-2-oxo-imidazo[4,5…

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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)	2.11	9.04	-24.79	1	7	0	82	361.405	4	↓ MOL2 SDF SMILES Flexibase

57730347

Analogs

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Popular Name: N-[2-(5-methyl-2-furyl)phenyl]-2-[2-oxo-3-(2-thienylmethyl)imidazo[4,5-b]pyridin-1-yl]acetamide N-[2-(5-methyl-2-furyl)phenyl]-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	12.99	-19.44	1	7	0	82	444.516	6	↓ MOL2 SDF SMILES Flexibase

57730356

Analogs

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Popular Name: methyl 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)	1.02	7.97	-17.74	0	7	0	79	287.275	5	↓ MOL2 SDF SMILES Flexibase

57730363

Analogs

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Popular Name: 1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-3-isopropyl-imidazo[4,5-b]pyridin-2-one 1-[2-[4-(furan-2-carbonyl)pipera…

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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)	0.58	8.6	-24.64	0	9	0	94	397.435	4	↓ MOL2 SDF SMILES Flexibase

55036703

Analogs

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Popular Name: 1-[2-(dimethylamino)-2-oxo-ethyl]-3-(1-ethylpropyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[2-(dimethylamino)-2-oxo-ethyl…

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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)	0.52	9.27	-51.28	0	8	-1	100	333.368	6	↓ MOL2 SDF SMILES Flexibase

55041906

Analogs

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Popular Name: 3-[(4-fluorophenyl)methyl]-2-oxo-1-(4-pyridylmethyl)imidazo[4,5-b]pyridine-6-carboxylic 3-[(4-fluorophenyl)methyl]-2-oxo…

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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)	1.93	11.38	-41.89	0	7	-1	93	377.355	5	↓ MOL2 SDF SMILES Flexibase

55042059

Analogs

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Popular Name: 3-isobutyl-1-[(1S)-1-methyl-2-oxo-2-(2-pyridylamino)ethyl]-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 3-isobutyl-1-[(1S)-1-methyl-2-ox…

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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)	1.25	10.27	-55.19	1	9	-1	122	382.4	6	↓ MOL2 SDF SMILES Flexibase

55042060

Analogs

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Popular Name: 3-isobutyl-1-[(1R)-1-methyl-2-oxo-2-(2-pyridylamino)ethyl]-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 3-isobutyl-1-[(1R)-1-methyl-2-ox…

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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)	1.25	10.25	-55.01	1	9	-1	122	382.4	6	↓ MOL2 SDF SMILES Flexibase

55042188

Analogs

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Popular Name: 3-isobutyl-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 3-isobutyl-1-[(4-methoxy-3,5-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	9.87	-46.38	0	8	-1	102	383.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	10.96	-45.05	1	8	0	103	384.436	6	↓ MOL2 SDF SMILES Flexibase

55042389

Analogs

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Popular Name: 1-[(6-chloro-2-pyridyl)methyl]-3-(1-ethylpropyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[(6-chloro-2-pyridyl)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)	3.05	11.15	-49.02	0	7	-1	93	373.82	6	↓ MOL2 SDF SMILES Flexibase

55042625

Analogs

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Popular Name: 1-(2-dimethylaminoethyl)-3-[(4-fluorophenyl)methyl]-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-(2-dimethylaminoethyl)-3-[(4-f…

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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)	1.65	11.44	-57.62	1	7	0	84	358.373	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	8.95	-40.7	0	7	-1	83	357.365	6	↓ MOL2 SDF SMILES Flexibase

55052612

Analogs

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Popular Name: 3-isobutyl-1-[(3-methyl-2-pyridyl)methyl]-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 3-isobutyl-1-[(3-methyl-2-pyridy…

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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)	2.20	9.83	-46.46	0	7	-1	93	339.375	5	↓ MOL2 SDF SMILES Flexibase

55052902

Analogs

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Popular Name: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-oxo-imidazo[4,5-b]pyridine-6-carbo 1-[(5-tert-butyl-1,2,4-oxadiazol…

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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)	1.62	7.33	-48.54	0	10	-1	128	388.404	8	↓ MOL2 SDF SMILES Flexibase

55060552

Analogs

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Popular Name: 3-isobutyl-2-oxo-1-[2-(1-piperidyl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic 3-isobutyl-2-oxo-1-[2-(1-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)	1.92	11.34	-53.79	1	7	0	84	346.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	9.11	-41.38	0	7	-1	83	345.423	6	↓ MOL2 SDF SMILES Flexibase

55060798

Analogs

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Popular Name: 3-(2-ethoxyethyl)-1-[(1S)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]-2-oxo-imidazo[4,5-b]pyridine-6-car 3-(2-ethoxyethyl)-1-[(1S)-1-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	9.28	-51.45	0	9	-1	110	375.405	7	↓ MOL2 SDF SMILES Flexibase

55060799

Analogs

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Popular Name: 3-(2-ethoxyethyl)-1-[(1R)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]-2-oxo-imidazo[4,5-b]pyridine-6-car 3-(2-ethoxyethyl)-1-[(1R)-1-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	9.38	-51.71	0	9	-1	110	375.405	7	↓ MOL2 SDF SMILES Flexibase

55060852

Analogs

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Popular Name: 1-but-2-ynyl-3-(2-ethoxyethyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-but-2-ynyl-3-(2-ethoxyethyl)-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)	1.20	8.54	-46.38	0	7	-1	89	302.31	6	↓ MOL2 SDF SMILES Flexibase

55074317

Analogs

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Popular Name: 1-[2-(2,3-dimethylanilino)-2-oxo-ethyl]-3-isobutyl-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[2-(2,3-dimethylanilino)-2-oxo…

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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)	2.59	11.1	-52.47	1	8	-1	109	395.439	6	↓ MOL2 SDF SMILES Flexibase

55090086

Analogs

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Popular Name: 1-[[5-(dimethylcarbamoyl)-2-furyl]methyl]-3-(1-ethylpropyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxyli 1-[[5-(dimethylcarbamoyl)-2-fury…

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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)	2.14	10.97	-43.23	0	9	-1	113	399.427	7	↓ MOL2 SDF SMILES Flexibase

55090171

Analogs

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Popular Name: 3-(2-ethoxyethyl)-1-[(3-ethylisoxazol-5-yl)methyl]-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 3-(2-ethoxyethyl)-1-[(3-ethyliso…

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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)	1.34	8.59	-46.08	0	9	-1	115	359.362	8	↓ MOL2 SDF SMILES Flexibase

55091151

Analogs

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Popular Name: 3-(2-ethoxyethyl)-1-[(3S)-3-hydroxy-3-phenyl-propyl]-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 3-(2-ethoxyethyl)-1-[(3S)-3-hydr…

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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)	1.31	8.52	-45.82	1	8	-1	109	384.412	9	↓ MOL2 SDF SMILES Flexibase

55099317

Analogs

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Popular Name: 3-isobutyl-2-oxo-1-[(2R)-2-pyrrolidin-1-ylpropyl]imidazo[4,5-b]pyridine-6-carboxylic 3-isobutyl-2-oxo-1-[(2R)-2-pyrro…

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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)	1.75	11.03	-53.97	1	7	0	84	346.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	8.62	-41.45	0	7	-1	83	345.423	6	↓ MOL2 SDF SMILES Flexibase

55099319

Analogs

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Popular Name: 3-isobutyl-2-oxo-1-[(2S)-2-pyrrolidin-1-ylpropyl]imidazo[4,5-b]pyridine-6-carboxylic 3-isobutyl-2-oxo-1-[(2S)-2-pyrro…

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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)	1.75	10.85	-53.46	1	7	0	84	346.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	8.62	-43.51	0	7	-1	83	345.423	6	↓ MOL2 SDF SMILES Flexibase

55100036

Analogs

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Popular Name: 1-[(1S)-1-(tert-butylcarbamoyl)propyl]-3-(2-ethoxyethyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[(1S)-1-(tert-butylcarbamoyl)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)	1.38	8.89	-51.51	1	9	-1	118	391.448	9	↓ MOL2 SDF SMILES Flexibase

55100038

Analogs

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Popular Name: 1-[(1R)-1-(tert-butylcarbamoyl)propyl]-3-(2-ethoxyethyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[(1R)-1-(tert-butylcarbamoyl)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)	1.38	8.89	-51.04	1	9	-1	118	391.448	9	↓ MOL2 SDF SMILES Flexibase

55108199

Analogs

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Popular Name: 1-ethyl-2-oxo-3-[2-(2-pyridyl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic 1-ethyl-2-oxo-3-[2-(2-pyridyl)et…

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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)	0.87	9.06	-44.09	0	7	-1	93	311.321	5	↓ MOL2 SDF SMILES Flexibase

55108934

Analogs

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Popular Name: 3-cyclohexyl-2-oxo-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic 3-cyclohexyl-2-oxo-1-[[(2S)-tetr…

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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)	2.14	9.68	-44.62	0	7	-1	89	344.391	4	↓ MOL2 SDF SMILES Flexibase

55108935

Analogs

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Popular Name: 3-cyclohexyl-2-oxo-1-[[(2R)-tetrahydrofuran-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic 3-cyclohexyl-2-oxo-1-[[(2R)-tetr…

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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)	2.14	9.72	-45.67	0	7	-1	89	344.391	4	↓ MOL2 SDF SMILES Flexibase

55119993

Analogs

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Popular Name: 1-[3-(dimethylamino)propyl]-3-(2-ethoxyethyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[3-(dimethylamino)propyl]-3-(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)	0.52	9.13	-60.87	1	8	0	94	336.392	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	6.68	-44.66	0	8	-1	92	335.384	9	↓ MOL2 SDF SMILES Flexibase

55120136

Analogs

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Popular Name: 3-cyclohexyl-2-oxo-1-[2-oxo-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]imidazo[4,5-b]pyridine-6 3-cyclohexyl-2-oxo-1-[2-oxo-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)	1.25	8.34	-51.28	1	9	-1	118	401.443	6	↓ MOL2 SDF SMILES Flexibase

55120139

Analogs

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Popular Name: 3-cyclohexyl-2-oxo-1-[2-oxo-2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]imidazo[4,5-b]pyridine-6 3-cyclohexyl-2-oxo-1-[2-oxo-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)	1.25	8.38	-50.14	1	9	-1	118	401.443	6	↓ MOL2 SDF SMILES Flexibase

55154881

Analogs

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Popular Name: 3-(1-ethylpropyl)-2-oxo-1-[[(2S)-tetrahydropyran-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic 3-(1-ethylpropyl)-2-oxo-1-[[(2S)…

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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)	2.49	10.61	-43.92	0	7	-1	89	346.407	6	↓ MOL2 SDF SMILES Flexibase

55154884

Analogs

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Popular Name: 3-(1-ethylpropyl)-2-oxo-1-[[(2R)-tetrahydropyran-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic 3-(1-ethylpropyl)-2-oxo-1-[[(2R)…

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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)	2.49	10.68	-45.23	0	7	-1	89	346.407	6	↓ MOL2 SDF SMILES Flexibase

55413423

Analogs

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Popular Name: 1-(3-amino-3-oxo-propyl)-3-(1-ethylpropyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-(3-amino-3-oxo-propyl)-3-(1-et…

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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)	0.61	6.35	-45.73	2	8	-1	123	319.341	7	↓ MOL2 SDF SMILES Flexibase

55413916

Analogs

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Popular Name: 3-(2-ethoxyethyl)-1-(4-methylpent-3-enyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 3-(2-ethoxyethyl)-1-(4-methylpen…

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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)	2.17	9.81	-43.99	0	7	-1	89	332.38	8	↓ MOL2 SDF SMILES Flexibase

55414027

Analogs

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Popular Name: 1-[2-(2-ethylimidazol-1-yl)ethyl]-3-(1-ethylpropyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[2-(2-ethylimidazol-1-yl)ethyl…

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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)	1.95	12.88	-51.35	1	8	0	99	371.441	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	12.54	-42.58	0	8	-1	98	370.433	8	↓ MOL2 SDF SMILES Flexibase

55415036

Analogs

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Popular Name: 3-cyclohexyl-1-(2-morpholinoethyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 3-cyclohexyl-1-(2-morpholinoethy…

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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)	1.64	7.87	-41.98	0	8	-1	92	373.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	10.14	-56.39	1	8	0	94	374.441	5	↓ MOL2 SDF SMILES Flexibase

55575543

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)methyl]-3-(2-ethoxyethyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[(6-chloro-3-pyridyl)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)	1.60	8.7	-43.73	0	8	-1	102	375.792	7	↓ MOL2 SDF SMILES Flexibase

55575996

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)methyl]-3-isobutyl-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[(6-chloro-3-pyridyl)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)	2.36	9.8	-41.07	0	7	-1	93	359.793	5	↓ MOL2 SDF SMILES Flexibase

55576307

Analogs

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Popular Name: 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2-ethoxyethyl)-2-oxo-imidazo[4,5-b]pyridine-6-carboxylic 1-[2-(4-chloropyrazol-1-yl)ethyl…

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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)	0.90	8.55	-44.02	0	9	-1	107	378.796	8	↓ MOL2 SDF SMILES Flexibase

40972442

Analogs

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Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyrid 1-[4-chloro-3-(trifluoromethyl)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)	4.59	7.19	-13.9	4	9	0	115	506.872	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	7.61	-57.15	5	9	1	116	507.88	6	↓ MOL2 SDF SMILES Flexibase

49426893

Analogs

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Popular Name: 5-(2-furyl)-6-pyrimidin-4-yl-1,3-dihydroimidazo[4,5-b]pyridin-2-one 5-(2-furyl)-6-pyrimidin-4-yl-1,3…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	317	0.43	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	769	0.41	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	317	0.43	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	769	0.41	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	6	0.55	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	317	0.43	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	769	0.41	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	6	0.55	Binding ≤ 10μM

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)	0.88	4.8	-14.1	2	7	0	100	279.259	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13896
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 = 13896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13896&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": "13896"        

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