ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5778058

Analogs

40169824
40169826
40169849
40169850
40170140

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(1,7,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-ylsulfanyl)acetyl]amino-4,5,6,7-tetrahydroben 2-[2-(1,7,8-triazabicyclo[4.3.0]…

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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	-3.68	-19.24	3	7	0	102	387.49	5	↓ MOL2 SDF SMILES Flexibase

6051067

Analogs

3404023

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[(2,4-dichloro-6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)sulfanyl]acetamide N-butyl-2-[(2,4-dichloro-6,8,9-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	-0.84	-10.35	1	5	0	59	333.244	6	↓ MOL2 SDF SMILES Flexibase

43767116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-fluoro-4-methyl-phenyl)-5-[(1R)-1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulf 3-(3-fluoro-4-methyl-phenyl)-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)	5.14	10.75	-10.39	0	6	0	69	423.395	5	↓ MOL2 SDF SMILES Flexibase

43767117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-fluoro-4-methyl-phenyl)-5-[(1S)-1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulf 3-(3-fluoro-4-methyl-phenyl)-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)	5.14	10.75	-10.34	0	6	0	69	423.395	5	↓ MOL2 SDF SMILES Flexibase

43767213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-isopropyl-3-methyl-isoxazol-4-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-piperidyl]methanone (5-isopropyl-3-methyl-isoxazol-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)	1.75	10.17	-21	0	7	0	77	353.426	3	↓ MOL2 SDF SMILES Flexibase

7148989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-indan-5-yl-2,5-dimethyl-pyrrol-3-yl)-2-(6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-ylsulf 1-(1-indan-5-yl-2,5-dimethyl-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)	4.09	15.67	-15.18	0	5	0	52	402.523	5	↓ MOL2 SDF SMILES Flexibase

61700467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-([1,2,4]triaz…

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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	10.1	-53.07	2	4	1	47	319.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.93	-13.1	1	4	0	42	318.833	4	↓ MOL2 SDF SMILES Flexibase

61700468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-([1,2,4]triaz…

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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	10.1	-51.28	2	4	1	47	319.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.93	-14.26	1	4	0	42	318.833	4	↓ MOL2 SDF SMILES Flexibase

61700469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-chloro-4-([1,2,4]triaz…

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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)	1.69	8.34	-58.96	3	4	1	58	305.814	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	8.03	-13.44	2	4	0	56	304.806	3	↓ MOL2 SDF SMILES Flexibase

61700470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-chloro-4-([1,2,4]triaz…

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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)	1.69	8.33	-56.97	3	4	1	58	305.814	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	7.99	-14.65	2	4	0	56	304.806	3	↓ MOL2 SDF SMILES Flexibase

61700471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-([1,2,4]triazo…

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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)	4.07	10.16	-52.87	2	4	1	47	364.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.99	-12.85	1	4	0	42	363.284	4	↓ MOL2 SDF SMILES Flexibase

61700472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-([1,2,4]triazo…

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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)	4.07	10.16	-51.16	2	4	1	47	364.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.99	-14.02	1	4	0	42	363.284	4	↓ MOL2 SDF SMILES Flexibase

61700473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-bromo-4-([1,2,4]triazo…

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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	8.4	-58.79	3	4	1	58	350.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	8.09	-13.12	2	4	0	56	349.257	3	↓ MOL2 SDF SMILES Flexibase

61700474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-bromo-4-([1,2,4]triazo…

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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	8.39	-56.8	3	4	1	58	350.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	8.06	-14.39	2	4	0	56	349.257	3	↓ MOL2 SDF SMILES Flexibase

61702129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline 2-methyl-5-([1,2,4]triazolo[4,3-…

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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)	3.08	7.77	-14.59	2	4	0	56	256.334	2	↓ MOL2 SDF SMILES Flexibase

10516700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[1-(3,5-difluorophenyl)sulfonyl-4-piperidyl]-1,7,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene 9-[1-(3,5-difluorophenyl)sulfony…

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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)	2.44	-1.14	-18.94	0	6	0	67	378.404	3	↓ MOL2 SDF SMILES Flexibase

10517977

Analogs

10517978
21700152
21700156

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,7,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene 9-[1-(3,5-difluorophenyl)sulfony…

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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)	2.42	-1.46	-14.79	0	6	0	67	364.377	3	↓ MOL2 SDF SMILES Flexibase

10517978

Analogs

21700152
21700156
10517977

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[1-(3,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,7,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene 9-[1-(3,5-difluorophenyl)sulfony…

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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)	2.42	-1.51	-22.39	0	6	0	67	364.377	3	↓ MOL2 SDF SMILES Flexibase

33221304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isobutoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide 3-isobutoxy-N-[2-([1,2,4]triazol…

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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)	1.53	6.89	-21.64	1	6	0	69	290.367	8	↓ MOL2 SDF SMILES Flexibase

33221310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-phenyloxazol-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide 4-(5-phenyloxazol-2-yl)-N-[2-([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)	2.95	8.41	-30.26	1	7	0	85	375.432	8	↓ MOL2 SDF SMILES Flexibase

33221312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-isopropylthiazol-4-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide 2-(2-isopropylthiazol-4-yl)-N-[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)	1.90	7.46	-26.48	1	6	0	72	329.429	6	↓ MOL2 SDF SMILES Flexibase

33221318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide 4-[3-(2-thienyl)-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)	2.39	7.59	-32.44	1	8	0	98	382.449	8	↓ MOL2 SDF SMILES Flexibase

33221329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-iodo-3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide 2-iodo-3-methyl-N-[2-([1,2,4]tri…

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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)	3.30	9.36	-22.93	1	5	0	59	406.227	4	↓ MOL2 SDF SMILES Flexibase

33221339

Analogs

25550677

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methylsulfanyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide (2S)-2-methylsulfanyl-N-[2-([1,2…

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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)	1.04	6.39	-25.1	1	5	0	59	264.354	5	↓ MOL2 SDF SMILES Flexibase

33221340

Analogs

25550677

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methylsulfanyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide (2R)-2-methylsulfanyl-N-[2-([1,2…

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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)	1.04	6.4	-24.53	1	5	0	59	264.354	5	↓ MOL2 SDF SMILES Flexibase

33817883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-piperid (2R)-3-cyclobutyl-2-[(3S,4S)-3-(…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	12	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	11.994993	0.30	Binding ≤ 1μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	11.994993	0.30	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)	2.83	18.15	-105.44	2	7	1	79	506.646	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	16.26	-56.33	1	7	0	78	505.638	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	16.55	-73.06	1	7	0	78	505.638	8	↓ MOL2 SDF SMILES Flexibase

35628915

Analogs

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Popular Name: 4-methyl-2-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]phenol 4-methyl-2-[(1R)-1-([1,2,4]triaz…

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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)	2.75	7.18	-48.87	3	5	1	67	283.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.17	-12.9	2	5	0	62	282.347	4	↓ MOL2 SDF SMILES Flexibase

35628916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]phenol 4-methyl-2-[(1S)-1-([1,2,4]triaz…

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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)	2.75	7.2	-50.89	3	5	1	67	283.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.07	-13.37	2	5	0	62	282.347	4	↓ MOL2 SDF SMILES Flexibase

52026086

Analogs

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Popular Name: 2-(3-pyridyloxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide 2-(3-pyridyloxy)-N-([1,2,4]triaz…

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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)	2.65	9.28	-19.57	1	7	0	81	345.362	5	↓ MOL2 SDF SMILES Flexibase

52033996

Analogs

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Popular Name: 3-cyano-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiophene-2-carboxamide 3-cyano-N-([1,2,4]triazolo[4,3-a…

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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)	1.04	6.25	-20.86	1	6	0	83	283.316	3	↓ MOL2 SDF SMILES Flexibase

20119851

Analogs

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Popular Name: N-[(4-fluoro-2-methoxy-phenyl)methyl]-[1,2,4]triazolo[4,5-a]pyridin-3-amine N-[(4-fluoro-2-methoxy-phenyl)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)	2.49	9.45	-14.51	1	5	0	51	272.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	9.61	-30.42	2	5	1	53	273.291	4	↓ MOL2 SDF SMILES Flexibase

52816882

Analogs

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Popular Name: 1-(2,4-dichlorophenyl)-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea 1-(2,4-dichlorophenyl)-3-[(1S)-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)	3.62	8.03	-12.11	2	6	0	71	350.209	3	↓ MOL2 SDF SMILES Flexibase

52816883

Analogs

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Popular Name: 1-(2,4-dichlorophenyl)-3-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea 1-(2,4-dichlorophenyl)-3-[(1R)-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)	3.62	8.01	-12	2	6	0	71	350.209	3	↓ MOL2 SDF SMILES Flexibase

52816978

Analogs

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Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea 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)	3.84	8.31	-13.65	2	6	0	71	383.761	4	↓ MOL2 SDF SMILES Flexibase

52816979

Analogs

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Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea 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)	3.84	8.31	-13.46	2	6	0	71	383.761	4	↓ MOL2 SDF SMILES Flexibase

20128143

Analogs

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Popular Name: N-[(2,4-dimethylphenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2,4-dimethylphenyl)methyl]-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)	3.06	9.23	-13.15	1	4	0	42	280.375	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	10.65	-57.77	2	4	1	47	281.383	5	↓ MOL2 SDF SMILES Flexibase

20128144

Analogs

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Popular Name: 4-[[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethylamino]methyl]phenol 4-[[2-([1,2,4]triazolo[4,5-a]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)	1.76	5.03	-19.03	2	5	0	62	268.32	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	6.44	-62.47	3	5	1	67	269.328	5	↓ MOL2 SDF SMILES Flexibase

20128145

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2-chlorophenyl)methyl]-2-([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)	2.86	8.38	-13.69	1	4	0	42	286.766	5	↓ MOL2 SDF SMILES Flexibase

20128146

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(4-fluorophenyl)methyl]-2-([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)	2.40	7.97	-15.76	1	4	0	42	270.311	5	↓ MOL2 SDF SMILES Flexibase

20128147

Analogs

21811546

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(4-methoxyphenyl)methyl]-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)	2.29	7.22	-14.63	1	5	0	51	282.347	6	↓ MOL2 SDF SMILES Flexibase

20128148

Analogs

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Popular Name: N-[(2,4-difluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2,4-difluorophenyl)methyl]-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)	2.49	8.04	-13.91	1	4	0	42	288.301	5	↓ MOL2 SDF SMILES Flexibase

20128149

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(3-fluorophenyl)methyl]-2-([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)	2.37	7.97	-14.79	1	4	0	42	270.311	5	↓ MOL2 SDF SMILES Flexibase

20128150

Analogs

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Popular Name: N-(o-tolylmethyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-(o-tolylmethyl)-2-([1,2,4]tria…

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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	8.57	-13.05	1	4	0	42	266.348	5	↓ MOL2 SDF SMILES Flexibase

20128151

Analogs

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Popular Name: N-(p-tolylmethyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-(p-tolylmethyl)-2-([1,2,4]tria…

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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)	2.68	8.58	-13.12	1	4	0	42	266.348	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	10	-58.3	2	4	1	47	267.356	5	↓ MOL2 SDF SMILES Flexibase

20128152

Analogs

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Popular Name: N-(m-tolylmethyl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-(m-tolylmethyl)-2-([1,2,4]tria…

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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)	2.66	8.57	-13.11	1	4	0	42	266.348	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	9.99	-58.49	2	4	1	47	267.356	5	↓ MOL2 SDF SMILES Flexibase

20128153

Analogs

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Popular Name: N-[(4-ethylphenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(4-ethylphenyl)methyl]-2-([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)	3.15	9.34	-12.95	1	4	0	42	280.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	10.77	-58.34	2	4	1	47	281.383	6	↓ MOL2 SDF SMILES Flexibase

20128154

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Popular Name: N-[(2,6-difluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(2,6-difluorophenyl)methyl]-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)	2.47	7.97	-15.83	1	4	0	42	288.301	5	↓ MOL2 SDF SMILES Flexibase

20128155

Analogs

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Popular Name: N-[(3,4-difluorophenyl)methyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethanamine N-[(3,4-difluorophenyl)methyl]-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)	2.49	8.03	-18.65	1	4	0	42	288.301	5	↓ MOL2 SDF SMILES Flexibase

20128156

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Popular Name: 4-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine 4-methyl-N-[2-([1,2,4]triazolo[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)	2.51	9.39	-56.63	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128157

Analogs

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Popular Name: N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cycloheptanamine N-[2-([1,2,4]triazolo[4,5-a]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)	3.25	9.21	-57	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

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