ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

49413346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzylamino)-2-oxo-ethyl]-1H-indole-3-carboxamide N-[2-(benzylamino)-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)	2.29	5.09	-14.13	3	5	0	74	307.353	5	↓ MOL2 SDF SMILES Flexibase

49413348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl]-1H-indole-3-carboxamide N-[2-[(4-fluorophenyl)methylamin…

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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)	2.45	5.16	-15.17	3	5	0	74	325.343	5	↓ MOL2 SDF SMILES Flexibase

49413350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-ethyl]-1H-indole-3-carboxamide N-[2-[(4-methoxyphenyl)methylami…

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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)	2.34	4.39	-15.55	3	6	0	83	337.379	6	↓ MOL2 SDF SMILES Flexibase

49413352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-(p-tolylmethylamino)ethyl]-1H-indole-3-carboxamide N-[2-oxo-2-(p-tolylmethylamino)e…

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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	5.77	-14.07	3	5	0	74	321.38	5	↓ MOL2 SDF SMILES Flexibase

49413356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1H-indole-3-carboxamide N-[2-oxo-2-[[(1S)-1-phenylethyl]…

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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)	2.85	5.94	-14.33	3	5	0	74	321.38	5	↓ MOL2 SDF SMILES Flexibase

49413358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1H-indole-3-carboxamide N-[2-oxo-2-[[(1R)-1-phenylethyl]…

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)	2.85	5.94	-14.32	3	5	0	74	321.38	5	↓ MOL2 SDF SMILES Flexibase

49413362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-chlorophenyl)methylamino]-2-oxo-ethyl]-1H-indole-3-carboxamide N-[2-[(4-chlorophenyl)methylamin…

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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)	2.97	5.61	-14.53	3	5	0	74	341.798	5	↓ MOL2 SDF SMILES Flexibase

49413556

Analogs

37842174

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3-methoxyphenyl)methylamino]-2-oxo-ethyl]-1H-indole-3-carboxamide N-[2-[(3-methoxyphenyl)methylami…

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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)	2.32	4.39	-15.59	3	6	0	83	337.379	6	↓ MOL2 SDF SMILES Flexibase

49413560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2,6-difluorophenyl)methylamino]-2-oxo-ethyl]-1H-indole-3-carboxamide N-[2-[(2,6-difluorophenyl)methyl…

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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)	2.52	5.13	-15.79	3	5	0	74	343.333	5	↓ MOL2 SDF SMILES Flexibase

49413603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]-1H-indole-3-carboxamide N-[2-oxo-2-[(4-sulfamoylphenyl)m…

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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)	0.98	0.05	-22.19	5	8	0	134	386.433	6	↓ MOL2 SDF SMILES Flexibase

49413674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2,4-difluorophenyl)methylamino]-2-oxo-ethyl]-1H-indole-3-carboxamide N-[2-[(2,4-difluorophenyl)methyl…

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)	2.54	5.18	-15.51	3	5	0	74	343.333	5	↓ MOL2 SDF SMILES Flexibase

49413678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-fluorophenyl)methylamino]-2-oxo-ethyl]-1H-indole-3-carboxamide N-[2-[(2-fluorophenyl)methylamin…

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)	2.40	5.11	-15.32	3	5	0	74	325.343	5	↓ MOL2 SDF SMILES Flexibase

49413688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]-1H-indole-3-carboxamide N-[2-oxo-2-[(3,4,5-trimethoxyphe…

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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)	1.92	4.21	-19.28	3	8	0	102	397.431	8	↓ MOL2 SDF SMILES Flexibase

49413692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-indole-3-carboxamide N-[2-oxo-2-[[2-(trifluoromethoxy…

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)	3.21	4.92	-15.21	3	6	0	83	391.349	7	↓ MOL2 SDF SMILES Flexibase

49413828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzylamino)-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-(benzylamino)-2-oxo-ethyl]-…

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)	2.06	7.17	-22.13	2	5	0	65	321.38	5	↓ MOL2 SDF SMILES Flexibase

49413830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(2-chlorophenyl)methylamin…

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)	2.69	7.59	-21.75	2	5	0	65	355.825	5	↓ MOL2 SDF SMILES Flexibase

49413832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(4-fluorophenyl)methylamin…

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)	2.22	7.24	-22.23	2	5	0	65	339.37	5	↓ MOL2 SDF SMILES Flexibase

49413834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(4-methoxyphenyl)methylami…

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)	2.12	6.47	-23.28	2	6	0	74	351.406	6	↓ MOL2 SDF SMILES Flexibase

49413836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(2-methoxyphenyl)methylami…

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)	2.07	6.51	-23.47	2	6	0	74	351.406	6	↓ MOL2 SDF SMILES Flexibase

49413838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-oxo-2-(p-tolylmethylamino)ethyl]-1H-indole-3-carboxamide N-methyl-N-[2-oxo-2-(p-tolylmeth…

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)	2.51	7.85	-22.12	2	5	0	65	335.407	5	↓ MOL2 SDF SMILES Flexibase

49413843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1H-indole-3-carboxamide N-methyl-N-[2-oxo-2-[[(1S)-1-phe…

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)	2.62	8.01	-22.24	2	5	0	65	335.407	5	↓ MOL2 SDF SMILES Flexibase

49413845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1H-indole-3-carboxamide N-methyl-N-[2-oxo-2-[[(1R)-1-phe…

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)	2.62	8.02	-23	2	5	0	65	335.407	5	↓ MOL2 SDF SMILES Flexibase

49413849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-chlorophenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(4-chlorophenyl)methylamin…

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	7.69	-21.69	2	5	0	65	355.825	5	↓ MOL2 SDF SMILES Flexibase

49414059

Analogs

37842174

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3-methoxyphenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(3-methoxyphenyl)methylami…

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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)	2.09	6.47	-22.91	2	6	0	74	351.406	6	↓ MOL2 SDF SMILES Flexibase

49414063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2,6-difluorophenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(2,6-difluorophenyl)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)	2.29	7.21	-24.88	2	5	0	65	357.36	5	↓ MOL2 SDF SMILES Flexibase

49414103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]-1H-indole-3-carboxamide N-methyl-N-[2-oxo-2-[(4-sulfamoy…

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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)	0.76	2.14	-29.68	4	8	0	125	400.46	6	↓ MOL2 SDF SMILES Flexibase

49414175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2,4-difluorophenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(2,4-difluorophenyl)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)	2.32	7.26	-21.63	2	5	0	65	357.36	5	↓ MOL2 SDF SMILES Flexibase

49414179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-fluorophenyl)methylamino]-2-oxo-ethyl]-N-methyl-1H-indole-3-carboxamide N-[2-[(2-fluorophenyl)methylamin…

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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)	2.18	7.19	-22.57	2	5	0	65	339.37	5	↓ MOL2 SDF SMILES Flexibase

49414192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-indole-3-carboxamide N-methyl-N-[2-oxo-2-[[4-(trifluo…

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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)	3.03	6.97	-21.74	2	6	0	74	405.376	7	↓ MOL2 SDF SMILES Flexibase

49414194

Analogs

31089530

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-indole-3-carboxamide N-methyl-N-[2-oxo-2-[[2-(trifluo…

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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)	2.98	7	-21.98	2	6	0	74	405.376	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 378753
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 = 378753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=378753&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": "378753"        

    });
</script>

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