ZINC 12

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ZINC Item

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12042029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-furyl]-6-fluoro-quinoline-4-carboxylic 2-[5-[4-chloro-3-(trifluoromethy…

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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)	5.37	3.6	-57.75	0	4	-1	66	434.752	4	↓ MOL2 SDF SMILES Flexibase

12042417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2-bromophenyl)-2-furyl]-6-chloro-quinoline-4-carboxylic 2-[5-(2-bromophenyl)-2-furyl]-6-…

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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)	6.11	0.06	-55.66	0	4	-1	66	427.661	3	↓ MOL2 SDF SMILES Flexibase

12042420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-bromophenyl)-2-furyl]-6-chloro-quinoline-4-carboxylic 2-[5-(4-bromophenyl)-2-furyl]-6-…

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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)	6.16	0.02	-52.16	0	4	-1	66	427.661	3	↓ MOL2 SDF SMILES Flexibase

12042422

Analogs

41655319

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2-bromophenyl)-2-furyl]-6-fluoro-quinoline-4-carboxylic 2-[5-(2-bromophenyl)-2-furyl]-6-…

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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)	4.63	0.94	-56.9	0	4	-1	66	411.206	3	↓ MOL2 SDF SMILES Flexibase

12042425

Analogs

41655319

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-bromophenyl)-2-furyl]-6-fluoro-quinoline-4-carboxylic 2-[5-(4-bromophenyl)-2-furyl]-6-…

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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)	4.67	0.9	-53.46	0	4	-1	66	411.206	3	↓ MOL2 SDF SMILES Flexibase

12042428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-[5-(2-fluorophenyl)-2-furyl]quinoline-4-carboxylic 6-bromo-2-[5-(2-fluorophenyl)-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)	5.60	0.88	-57.35	0	4	-1	66	411.206	3	↓ MOL2 SDF SMILES Flexibase

36636094

Analogs

1454203

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-furyl]quinoline-4-carboxylic 2-[5-[3,5-bis(trifluoromethyl)ph…

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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)	6.42	12.85	-52.29	0	4	-1	66	450.314	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.42	13.14	-36.88	1	4	0	67	451.322	5	↓ MOL2 SDF SMILES Flexibase

36636095

Analogs

1424715

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-furyl]-6-chloro-quinoline-4-carboxylic 2-[5-[3,5-bis(trifluoromethyl)ph…

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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)	7.07	13.35	-49.77	0	4	-1	66	484.759	5	↓ MOL2 SDF SMILES Flexibase

36636097

Analogs

1454204

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-furyl]-6-methyl-quinoline-4-carboxylic 2-[5-[3,5-bis(trifluoromethyl)ph…

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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)	6.84	13.51	-53.32	0	4	-1	66	464.341	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.84	13.79	-37.27	1	4	0	67	465.349	5	↓ MOL2 SDF SMILES Flexibase

1789974

Analogs

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Popular Name: 2-[5-(4-butylphenyl)-2-furyl]cinchoninate 2-[5-(4-butylphenyl)-2-furyl]cin…

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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)	6.56	1.64	-56.77	0	4	-1	66	370.428	6	↓ MOL2 SDF SMILES Flexibase

1789977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3-fluorophenyl)-2-furyl]cinchoninate 2-[5-(3-fluorophenyl)-2-furyl]ci…

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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)	4.84	1.66	-53.55	0	4	-1	66	332.31	3	↓ MOL2 SDF SMILES Flexibase

1789980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2,3-dichlorophenyl)-2-furyl]cinchoninate 2-[5-(2,3-dichlorophenyl)-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)	5.96	0.65	-59.95	0	4	-1	66	383.21	3	↓ MOL2 SDF SMILES Flexibase

1789982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-bromo-3-chloro-phenyl)-2-furyl]cinchoninate 2-[5-(4-bromo-3-chloro-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)	6.11	0.05	-52.3	0	4	-1	66	427.661	3	↓ MOL2 SDF SMILES Flexibase

1789984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-butylphenyl)-2-furyl]-6-methyl-cinchoninate 2-[5-(4-butylphenyl)-2-furyl]-6-…

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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)	6.99	1.97	-57.72	0	4	-1	66	384.455	6	↓ MOL2 SDF SMILES Flexibase

1789986

Analogs

41655960

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3-fluorophenyl)-2-furyl]-6-methyl-cinchoninate 2-[5-(3-fluorophenyl)-2-furyl]-6…

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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)	5.26	1.98	-54.52	0	4	-1	66	346.337	3	↓ MOL2 SDF SMILES Flexibase

1789988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2,3-dichlorophenyl)-2-furyl]-6-methyl-cinchoninate 2-[5-(2,3-dichlorophenyl)-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)	6.38	0.97	-60.91	0	4	-1	66	397.237	3	↓ MOL2 SDF SMILES Flexibase

1789990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3,4-dichlorophenyl)-2-furyl]-6-methyl-cinchoninate 2-[5-(3,4-dichlorophenyl)-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)	6.41	0.96	-53.25	0	4	-1	66	397.237	3	↓ MOL2 SDF SMILES Flexibase

1789992

Analogs

6450380

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3,5-dichlorophenyl)-2-furyl]-6-methyl-cinchoninate 2-[5-(3,5-dichlorophenyl)-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)	6.41	0.95	-55	0	4	-1	66	397.237	3	↓ MOL2 SDF SMILES Flexibase

1789994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-bromo-3-chloro-phenyl)-2-furyl]-6-methyl-cinchoninate 2-[5-(4-bromo-3-chloro-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)	6.54	0.38	-53.26	0	4	-1	66	441.688	3	↓ MOL2 SDF SMILES Flexibase

1789996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2-bromo-4-methyl-phenyl)-2-furyl]-6-methyl-cinchoninate 2-[5-(2-bromo-4-methyl-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)	6.31	0.85	-59.25	0	4	-1	66	421.27	3	↓ MOL2 SDF SMILES Flexibase

1789998

Analogs

41655960
41656121

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-2-(5-p-cumenyl-2-furyl)cinchoninate 6-fluoro-2-(5-p-cumenyl-2-furyl)…

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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)	5.38	2.46	-54.9	0	4	-1	66	374.391	4	↓ MOL2 SDF SMILES Flexibase

1790000

Analogs

41655960

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-2-[5-(3-fluorophenyl)-2-furyl]cinchoninate 6-fluoro-2-[5-(3-fluorophenyl)-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)	4.00	2.4	-51.98	0	4	-1	66	350.3	3	↓ MOL2 SDF SMILES Flexibase

1790001

Analogs

41656121

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2,3-dichlorophenyl)-2-furyl]-6-fluoro-cinchoninate 2-[5-(2,3-dichlorophenyl)-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)	5.12	1.39	-58.27	0	4	-1	66	401.2	3	↓ MOL2 SDF SMILES Flexibase

1790002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-butylphenyl)-2-furyl]-6-chloro-cinchoninate 2-[5-(4-butylphenyl)-2-furyl]-6-…

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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)	7.22	1.5	-53.69	0	4	-1	66	404.873	6	↓ MOL2 SDF SMILES Flexibase

1790003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-2-[5-[4-[(1R)-1-methylpropyl]phenyl]-2-furyl]cinchoninate 6-chloro-2-[5-[4-[(1R)-1-methylp…

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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)	7.21	1.73	-53.54	0	4	-1	66	404.873	5	↓ MOL2 SDF SMILES Flexibase

1790004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-2-[5-[4-[(1S)-1-methylpropyl]phenyl]-2-furyl]cinchoninate 6-chloro-2-[5-[4-[(1S)-1-methylp…

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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)	7.21	1.73	-53.54	0	4	-1	66	404.873	5	↓ MOL2 SDF SMILES Flexibase

1790005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-2-[5-(3-fluorophenyl)-2-furyl]cinchoninate 6-chloro-2-[5-(3-fluorophenyl)-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)	5.49	1.51	-50.75	0	4	-1	66	366.755	3	↓ MOL2 SDF SMILES Flexibase

1790007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-2-[5-(2,3-dichlorophenyl)-2-furyl]cinchoninate 6-chloro-2-[5-(2,3-dichloropheny…

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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)	6.61	0.5	-56.95	0	4	-1	66	417.655	3	↓ MOL2 SDF SMILES Flexibase

1790008

Analogs

6321361

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-2-[5-(3,5-dichlorophenyl)-2-furyl]cinchoninate 6-chloro-2-[5-(3,5-dichloropheny…

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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)	6.64	0.48	-51.27	0	4	-1	66	417.655	3	↓ MOL2 SDF SMILES Flexibase

1790009

Analogs

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Popular Name: 2-[5-(4-bromo-3-chloro-phenyl)-2-furyl]-6-chloro-cinchoninate 2-[5-(4-bromo-3-chloro-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)	6.77	-0.09	-49.64	0	4	-1	66	462.106	3	↓ MOL2 SDF SMILES Flexibase

1790010

Analogs

6278991

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-(5-p-cumenyl-2-furyl)cinchoninate 6-bromo-2-(5-p-cumenyl-2-furyl)c…

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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)	7.00	0.96	-53.07	0	4	-1	66	435.297	4	↓ MOL2 SDF SMILES Flexibase

1790011

Analogs

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Popular Name: 6-bromo-2-[5-(4-butylphenyl)-2-furyl]cinchoninate 6-bromo-2-[5-(4-butylphenyl)-2-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)	7.35	0.88	-53.07	0	4	-1	66	449.324	6	↓ MOL2 SDF SMILES Flexibase

1790013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-[5-[4-[(1R)-1-methylpropyl]phenyl]-2-furyl]cinchoninate 6-bromo-2-[5-[4-[(1R)-1-methylpr…

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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)	7.34	1.12	-52.95	0	4	-1	66	449.324	5	↓ MOL2 SDF SMILES Flexibase

1790015

Analogs

6278991

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-[5-[4-[(1S)-1-methylpropyl]phenyl]-2-furyl]cinchoninate 6-bromo-2-[5-[4-[(1S)-1-methylpr…

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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)	7.34	1.12	-52.95	0	4	-1	66	449.324	5	↓ MOL2 SDF SMILES Flexibase

1790017

Analogs

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Popular Name: 6-bromo-2-[5-(3-fluorophenyl)-2-furyl]cinchoninate 6-bromo-2-[5-(3-fluorophenyl)-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)	5.62	0.9	-50.12	0	4	-1	66	411.206	3	↓ MOL2 SDF SMILES Flexibase

1790020

Analogs

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Popular Name: 6-bromo-2-[5-(2,3-dichlorophenyl)-2-furyl]cinchoninate 6-bromo-2-[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)	6.74	-0.11	-56.41	0	4	-1	66	462.106	3	↓ MOL2 SDF SMILES Flexibase

1790022

Analogs

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Popular Name: 6-bromo-2-[5-(3,4-dichlorophenyl)-2-furyl]cinchoninate 6-bromo-2-[5-(3,4-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)	6.77	-0.12	-49.09	0	4	-1	66	462.106	3	↓ MOL2 SDF SMILES Flexibase

1790024

Analogs

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Popular Name: 6-bromo-2-[5-(3,5-dichlorophenyl)-2-furyl]cinchoninate 6-bromo-2-[5-(3,5-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)	6.77	-0.13	-50.68	0	4	-1	66	462.106	3	↓ MOL2 SDF SMILES Flexibase

1790029

Analogs

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Popular Name: 6-bromo-2-[5-(4-bromo-3-chloro-phenyl)-2-furyl]cinchoninate 6-bromo-2-[5-(4-bromo-3-chloro-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)	6.90	-0.71	-49.06	0	4	-1	66	506.557	3	↓ MOL2 SDF SMILES Flexibase

1790031

Analogs

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Popular Name: 6-bromo-2-[5-(2-bromo-4-methyl-phenyl)-2-furyl]cinchoninate 6-bromo-2-[5-(2-bromo-4-methyl-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)	6.67	-0.24	-54.71	0	4	-1	66	486.139	3	↓ MOL2 SDF SMILES Flexibase

1790032

Analogs

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Popular Name: 6-ethyl-2-(5-p-cumenyl-2-furyl)cinchoninate 6-ethyl-2-(5-p-cumenyl-2-furyl)c…

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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)	7.10	2.2	-57.84	0	4	-1	66	384.455	5	↓ MOL2 SDF SMILES Flexibase

1790033

Analogs

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Popular Name: 6-ethyl-2-[5-[4-[(1S)-1-methylpropyl]phenyl]-2-furyl]cinchoninate 6-ethyl-2-[5-[4-[(1S)-1-methylpr…

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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)	7.44	2.36	-57.73	0	4	-1	66	398.482	6	↓ MOL2 SDF SMILES Flexibase

1790034

Analogs

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Popular Name: 6-ethyl-2-[5-[4-[(1R)-1-methylpropyl]phenyl]-2-furyl]cinchoninate 6-ethyl-2-[5-[4-[(1R)-1-methylpr…

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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)	7.44	2.36	-57.79	0	4	-1	66	398.482	6	↓ MOL2 SDF SMILES Flexibase

1790036

Analogs

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Popular Name: 6-ethyl-2-[5-(3-fluorophenyl)-2-furyl]cinchoninate 6-ethyl-2-[5-(3-fluorophenyl)-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)	5.73	2.14	-54.71	0	4	-1	66	360.364	4	↓ MOL2 SDF SMILES Flexibase

1790037

Analogs

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Popular Name: 2-[5-(2-bromophenyl)-2-furyl]-6-ethyl-cinchoninate 2-[5-(2-bromophenyl)-2-furyl]-6-…

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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)	6.35	0.68	-59.84	0	4	-1	66	421.27	4	↓ MOL2 SDF SMILES Flexibase

1790038

Analogs

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Popular Name: 2-[5-(3-bromophenyl)-2-furyl]-6-ethyl-cinchoninate 2-[5-(3-bromophenyl)-2-furyl]-6-…

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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)	6.37	0.64	-54.57	0	4	-1	66	421.27	4	↓ MOL2 SDF SMILES Flexibase

1790039

Analogs

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Popular Name: 6-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-2-furyl]cinchoninate 6-ethyl-2-[5-[2-(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)	6.43	3.4	-63.56	0	4	-1	66	410.371	5	↓ MOL2 SDF SMILES Flexibase

1790040

Analogs

2377672

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Popular Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furyl]-6-ethyl-cinchoninate 2-[5-[2-chloro-5-(trifluoromethy…

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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)	7.09	3.41	-56.37	0	4	-1	66	444.816	5	↓ MOL2 SDF SMILES Flexibase

1790044

Analogs

8440329

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Popular Name: 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-furyl]-6-ethyl-cinchoninate 2-[5-[4-chloro-3-(trifluoromethy…

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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)	7.09	3.34	-60.36	0	4	-1	66	444.816	5	↓ MOL2 SDF SMILES Flexibase

1790045

Analogs

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Popular Name: 2-[5-(2,3-dichlorophenyl)-2-furyl]-6-ethyl-cinchoninate 2-[5-(2,3-dichlorophenyl)-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)	6.85	1.13	-61.12	0	4	-1	66	411.264	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87196
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 = 87196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87196&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": "87196"        

    });
</script>

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