ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22696428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-N-[(1S)-2-dimethylamino-1-phenyl-ethyl]furan-2-carboxamide 5-(4-chlorophenyl)-N-[(1S)-2-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)	4.60	11.16	-36.17	2	4	1	47	369.872	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	8.8	-7.86	1	4	0	45	368.864	6	↓ MOL2 SDF SMILES Flexibase

22696430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-N-[(1R)-2-dimethylamino-1-phenyl-ethyl]furan-2-carboxamide 5-(4-chlorophenyl)-N-[(1R)-2-dim…

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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)	4.60	11.84	-45.17	2	4	1	47	369.872	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	9.07	-8.24	1	4	0	45	368.864	6	↓ MOL2 SDF SMILES Flexibase

53914830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chloro-4-nitro-phenyl)-N-[(2-hydroxyphenyl)methyl]-N-methyl-furan-2-carboxamide 5-(2-chloro-4-nitro-phenyl)-N-[(…

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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)	4.46	10.49	-11.79	1	7	0	100	386.791	5	↓ MOL2 SDF SMILES Flexibase

13256686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3R)-3-(4-chlorophenyl)-3-[[5-[3…

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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)	4.05	10.26	-53.31	1	5	-1	82	436.793	7	↓ MOL2 SDF SMILES Flexibase

13256687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[5-[3…

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)	4.05	10.27	-53.33	1	5	-1	82	436.793	7	↓ MOL2 SDF SMILES Flexibase

13257062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-3-[…

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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)	3.02	8.96	-58.76	1	7	-1	101	462.4	9	↓ MOL2 SDF SMILES Flexibase

13257063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-3-[…

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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)	3.02	9.63	-58.04	1	7	-1	101	462.4	9	↓ MOL2 SDF SMILES Flexibase

13257609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3R)-3-(4-fluorophenyl)-3-[[5-[3…

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)	3.54	9.81	-53.31	1	5	-1	82	420.338	7	↓ MOL2 SDF SMILES Flexibase

13257610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3S)-3-(4-fluorophenyl)-3-[[5-[3…

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)	3.54	9.82	-53.32	1	5	-1	82	420.338	7	↓ MOL2 SDF SMILES Flexibase

13258005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(p-tolyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3R)-3-(p-tolyl)-3-[[5-[3-(trifl…

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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)	3.82	10.43	-57.03	1	5	-1	82	416.375	7	↓ MOL2 SDF SMILES Flexibase

13258006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(p-tolyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3S)-3-(p-tolyl)-3-[[5-[3-(trifl…

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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)	3.82	10.43	-57.12	1	5	-1	82	416.375	7	↓ MOL2 SDF SMILES Flexibase

13258965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2-chlorophenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3R)-3-(2-chlorophenyl)-3-[[5-[3…

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)	4.00	11.14	-58.71	1	5	-1	82	436.793	7	↓ MOL2 SDF SMILES Flexibase

13258966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3S)-3-(2-chlorophenyl)-3-[[5-[3…

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)	4.00	11.14	-58.72	1	5	-1	82	436.793	7	↓ MOL2 SDF SMILES Flexibase

23039260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-acetylphenyl)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-furan-2-carboxamide 5-(4-acetylphenyl)-N-[(2,4-dichl…

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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)	5.13	11.89	-13.78	0	4	0	51	402.277	5	↓ MOL2 SDF SMILES Flexibase

13427081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-methoxyphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3R)-3-(4-methoxyphenyl)-3-[[5-[…

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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)	3.43	9.04	-57.03	1	6	-1	92	432.374	8	↓ MOL2 SDF SMILES Flexibase

13427082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-methoxyphenyl)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3S)-3-(4-methoxyphenyl)-3-[[5-[…

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)	3.43	9.05	-57.1	1	6	-1	92	432.374	8	↓ MOL2 SDF SMILES Flexibase

13427685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3R)-3-phenyl-3-[[5-[3-(trifluor…

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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)	3.37	9.75	-56.68	1	5	-1	82	402.348	7	↓ MOL2 SDF SMILES Flexibase

13427686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic (3S)-3-phenyl-3-[[5-[3-(trifluor…

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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)	3.37	9.76	-56.74	1	5	-1	82	402.348	7	↓ MOL2 SDF SMILES Flexibase

13429211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-(2-chloro-4-nitro-phenyl)furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-(2-chloro-4-nitro-p…

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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)	4.03	12.33	-50.9	0	8	-1	119	427.82	8	↓ MOL2 SDF SMILES Flexibase

13429212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-(2,5-dichlorophenyl…

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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)	4.75	12.25	-49.31	0	5	-1	74	417.268	7	↓ MOL2 SDF SMILES Flexibase

13429213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-(4-chlorophenyl)furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-(4-chlorophenyl)fur…

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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)	4.14	11.72	-50.62	0	5	-1	74	382.823	7	↓ MOL2 SDF SMILES Flexibase

13429214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-(2,4-dichlorophenyl…

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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)	4.75	12.17	-49.37	0	5	-1	74	417.268	7	↓ MOL2 SDF SMILES Flexibase

13429215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-(4-fluorophenyl)furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-(4-fluorophenyl)fur…

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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)	3.63	11.27	-51.05	0	5	-1	74	366.368	7	↓ MOL2 SDF SMILES Flexibase

13429219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-(2,3-dichlorophenyl)furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-(2,3-dichlorophenyl…

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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)	4.73	12.11	-53.37	0	5	-1	74	417.268	7	↓ MOL2 SDF SMILES Flexibase

13429225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-(2-fluorophenyl)furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-(2-fluorophenyl)fur…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	11.39	-49.06	0	5	-1	74	366.368	7	↓ MOL2 SDF SMILES Flexibase

13429226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-(2-nitrophenyl)furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-(2-nitrophenyl)fura…

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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)	3.38	12.22	-62.72	0	8	-1	119	393.375	8	↓ MOL2 SDF SMILES Flexibase

13429247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoic 3-[benzyl-[5-[3-(trifluoromethyl…

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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)	4.34	12.22	-57.88	0	5	-1	74	416.375	8	↓ MOL2 SDF SMILES Flexibase

540687

Analogs

4540202
4542684
25071780
33809589
34967638

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-5-(2-chlorophenyl)-2-furamide N-benzyl-5-(2-chlorophenyl)-2-fu…

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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)	4.34	-0.06	-7.44	1	3	0	42	311.768	4	↓ MOL2 SDF SMILES Flexibase

14801303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-acetylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]furan-2-carboxamide 5-(4-acetylphenyl)-N-[[4-(2,2,2-…

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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)	4.48	9.92	-15.53	1	5	0	69	431.41	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105570
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 = 105570 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105570&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": "105570"        

    });
</script>

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