ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5561735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromo-ethyl-phenyl-BLAH bromo-ethyl-phenyl-BLAH

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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)	5.07	-0.94	-5.94	0	3	0	24	357.251	2	↓ MOL2 SDF SMILES Flexibase

5561739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromo-ethyl-phenyl-BLAH bromo-ethyl-phenyl-BLAH

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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)	5.07	-1.07	-5.83	0	3	0	24	357.251	2	↓ MOL2 SDF SMILES Flexibase

5561971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-ethyl-(2-furyl)-methyl-BLAH chloro-ethyl-(2-furyl)-methyl-BLAH

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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)	4.64	0.46	-6.3	0	4	0	37	316.788	2	↓ MOL2 SDF SMILES Flexibase

5561974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-ethyl-(2-furyl)-methyl-BLAH chloro-ethyl-(2-furyl)-methyl-BLAH

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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)	4.64	0.52	-6.43	0	4	0	37	316.788	2	↓ MOL2 SDF SMILES Flexibase

5562864

Analogs

5915133
5915141

Draw Identity 99% 90% 80% 70%

Popular Name: methoxy-methyl-phenyl-BLAH methoxy-methyl-phenyl-BLAH

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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)	3.59	0.04	-10.48	0	4	0	34	294.354	2	↓ MOL2 SDF SMILES Flexibase

5562867

Analogs

5915133
5915141

Draw Identity 99% 90% 80% 70%

Popular Name: methoxy-methyl-phenyl-BLAH methoxy-methyl-phenyl-BLAH

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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)	3.59	-0.05	-10.5	0	4	0	34	294.354	2	↓ MOL2 SDF SMILES Flexibase

5563249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromo-ethyl-(p-tolyl)BLAH bromo-ethyl-(p-tolyl)BLAH

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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)	5.52	-0.65	-5.78	0	3	0	24	371.278	2	↓ MOL2 SDF SMILES Flexibase

5563252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromo-ethyl-(p-tolyl)BLAH bromo-ethyl-(p-tolyl)BLAH

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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)	5.52	-0.75	-5.78	0	3	0	24	371.278	2	↓ MOL2 SDF SMILES Flexibase

9421799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(2-thienylBLAHyl)phenyl]methanesulfonamide N-[3-(2-thienylBLAHyl)phenyl]met…

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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)	4.11	-5.35	-15.19	1	6	0	71	425.535	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	-4.78	-46.05	0	6	-1	73	424.527	4	↓ MOL2 SDF SMILES Flexibase

9421800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(2-thienylBLAHyl)phenyl]methanesulfonamide N-[3-(2-thienylBLAHyl)phenyl]met…

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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)	4.11	-5.42	-15.88	1	6	0	71	425.535	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	-4.84	-47.31	0	6	-1	73	424.527	4	↓ MOL2 SDF SMILES Flexibase

36099485

Analogs

8836192
12273709

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]b (5S,10bR)-2-(3,4-dimethoxyphenyl…

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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)	4.39	11	-17.6	0	9	0	98	461.474	6	↓ MOL2 SDF SMILES Flexibase

36107559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bS)-5-(4-allyloxyphenyl)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3] (5S,10bS)-5-(4-allyloxyphenyl)-7…

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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)	7.64	13.37	-8.77	0	4	0	34	485.798	5	↓ MOL2 SDF SMILES Flexibase

11990368

Analogs

11990369
4424275

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-2-(2-furyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-2-(2-furyl)-5-(4-nitro…

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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)	4.22	1.38	-9.04	0	7	0	84	361.357	3	↓ MOL2 SDF SMILES Flexibase

11990369

Analogs

4424275

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-2-(2-furyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-2-(2-furyl)-5-(4-nitro…

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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)	4.22	0.93	-10.58	0	7	0	84	361.357	3	↓ MOL2 SDF SMILES Flexibase

11995067

Analogs

11995068
25781671
25781674
4284097
4284098

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(2,4-dichlorophenyl)-2-(2-furyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-5-(2,4-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)	5.54	1.4	-6.55	0	4	0	38	385.25	2	↓ MOL2 SDF SMILES Flexibase

11995068

Analogs

4284097
4284098

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-5-(2,4-dichlorophenyl)-2-(2-furyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-5-(2,4-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)	5.54	0.09	-7.13	0	4	0	38	385.25	2	↓ MOL2 SDF SMILES Flexibase

12039524

Analogs

12039527
25782363
25782365
4301254

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(2-nitrophenyl)-2-phenyl-1,10b…

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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)	4.91	0.63	-13.19	0	6	0	71	371.396	3	↓ MOL2 SDF SMILES Flexibase

12039527

Analogs

25782363
25782365
4301254

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(2-nitrophenyl)-2-phenyl-1,10b…

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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)	4.91	0.35	-14.62	0	6	0	71	371.396	3	↓ MOL2 SDF SMILES Flexibase

12039530

Analogs

12039534
12039538
12039542
12275976
12275978

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-ethoxyphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-ethoxyphenyl)-2-phenyl-1,10…

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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)	5.43	0.45	-7.97	0	4	0	34	370.452	4	↓ MOL2 SDF SMILES Flexibase

12039534

Analogs

12039538
12039542
12275976
12275978
12275981

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-ethoxyphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-ethoxyphenyl)-2-phenyl-1,10…

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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)	5.43	-0.02	-9.41	0	4	0	34	370.452	4	↓ MOL2 SDF SMILES Flexibase

12039538

Analogs

12039542
12275976
12275978
12275981
12275984

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methoxyphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-methoxyphenyl)-2-phenyl-1,1…

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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)	5.06	0.44	-8.23	0	4	0	34	356.425	3	↓ MOL2 SDF SMILES Flexibase

12039542

Analogs

12275976
12275978
12275981
12275984
4954230

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methoxyphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-methoxyphenyl)-2-phenyl-1,1…

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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)	5.06	-0.03	-9.63	0	4	0	34	356.425	3	↓ MOL2 SDF SMILES Flexibase

12039544

Analogs

12039548
5928482
5928487
4116918

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-N-[4-(2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl]amine N,N-dimethyl-N-[4-(2-phenyl-1,10…

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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)	5.10	0.29	-8.46	0	4	0	28	369.468	3	↓ MOL2 SDF SMILES Flexibase

12039548

Analogs

5928482
5928487
4116918

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-N-[4-(2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl]amine N,N-dimethyl-N-[4-(2-phenyl-1,10…

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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)	5.10	-0.03	-9.93	0	4	0	28	369.468	3	↓ MOL2 SDF SMILES Flexibase

12039556

Analogs

12039558
12193140
12193143
13645415
13645419

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methylphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-methylphenyl)-2-phenyl-1,10…

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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)	5.45	0.74	-7.64	0	3	0	25	340.426	2	↓ MOL2 SDF SMILES Flexibase

12039558

Analogs

12193140
12193143
13645415
13645419
12039556

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methylphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-methylphenyl)-2-phenyl-1,10…

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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)	5.45	0.25	-9.15	0	3	0	25	340.426	2	↓ MOL2 SDF SMILES Flexibase

12039560

Analogs

721691
5745596
5745608

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(1,3-benzodioxol-5-yl)-2-pheny…

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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)	4.89	-0.88	-10.01	0	5	0	43	370.408	2	↓ MOL2 SDF SMILES Flexibase

36636098

Analogs

36636099
9354476
9354477

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-bromo-2-(5-ethyl-2-furyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxa (5R,10bS)-9-bromo-2-(5-ethyl-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)	5.77	12.12	-10.43	0	7	0	84	468.307	4	↓ MOL2 SDF SMILES Flexibase

36636099

Analogs

36636098
9354476

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-2-(5-ethyl-2-furyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxa (5R,10bR)-9-bromo-2-(5-ethyl-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)	5.77	11.91	-8.27	0	7	0	84	468.307	4	↓ MOL2 SDF SMILES Flexibase

36636100

Analogs

36636101
9463691
9463694

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethyl-2-furyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]be (5R,10bS)-9-bromo-5-(3,4-difluor…

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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)	6.09	11.54	-7.1	0	4	0	38	459.29	3	↓ MOL2 SDF SMILES Flexibase

36636101

Analogs

36636100
9463691

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethyl-2-furyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]be (5R,10bR)-9-bromo-5-(3,4-difluor…

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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)	6.09	11.32	-6.56	0	4	0	38	459.29	3	↓ MOL2 SDF SMILES Flexibase

36636102

Analogs

36636103
8717641
8717642

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-bromo-2-(5-ethyl-2-furyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxa (5R,10bS)-9-bromo-2-(5-ethyl-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)	5.80	12.12	-8.18	0	7	0	84	468.307	4	↓ MOL2 SDF SMILES Flexibase

36636103

Analogs

36636102
8717641

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-2-(5-ethyl-2-furyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxa (5R,10bR)-9-bromo-2-(5-ethyl-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)	5.80	11.91	-9.24	0	7	0	84	468.307	4	↓ MOL2 SDF SMILES Flexibase

12403943

Analogs

13898586
4141328

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzonitrile 4-(2-phenyl-1,10b-dihydropyrazol…

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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)	4.76	1.32	-9.7	0	4	0	49	351.409	2	↓ MOL2 SDF SMILES Flexibase

12403947

Analogs

3892299

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 2,5-diphenyl-1,10b-dihydropyrazo…

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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)	5.00	0.39	-7.7	0	3	0	25	326.399	2	↓ MOL2 SDF SMILES Flexibase

12403950

Analogs

13940802
4301332

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,3-dichlorophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(2,3-dichlorophenyl)-2-phenyl-…

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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)	6.26	-0.34	-8.52	0	3	0	25	395.289	2	↓ MOL2 SDF SMILES Flexibase

12403953

Analogs

13943232
25782532
25782534
25782722
25782724

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chloro-3-nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-chloro-3-nitrophenyl)-2-phe…

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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)	5.57	0.31	-9.22	0	6	0	71	405.841	3	↓ MOL2 SDF SMILES Flexibase

12403956

Analogs

13939900
4551398

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chloro-5-nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(2-chloro-5-nitrophenyl)-2-phe…

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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)	5.57	0.32	-11.75	0	6	0	71	405.841	3	↓ MOL2 SDF SMILES Flexibase

12403957

Analogs

4301336

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-naphthyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(2-naphthyl)-2-phenyl-1,10b-di…

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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)	6.19	0	-10.35	0	3	0	25	376.459	2	↓ MOL2 SDF SMILES Flexibase

12403958

Analogs

12403959
8397623

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-(benzyloxy)phenyl]-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-[3-(benzyloxy)phenyl]-2-phenyl…

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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)	6.63	0.13	-10.67	0	4	0	34	432.523	5	↓ MOL2 SDF SMILES Flexibase

12403959

Analogs

8397623

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-(benzyloxy)phenyl]-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-[3-(benzyloxy)phenyl]-2-phenyl…

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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)	6.63	0.58	-10.2	0	4	0	34	432.523	5	↓ MOL2 SDF SMILES Flexibase

12403960

Analogs

12403961
4301342

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-5-methyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-ethyl-5-methyl-2-phenyl-1,10b-…

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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	0.16	-7.54	0	3	0	25	292.382	2	↓ MOL2 SDF SMILES Flexibase

12403961

Analogs

4301342

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-5-methyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-ethyl-5-methyl-2-phenyl-1,10b-…

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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	0.2	-7.54	0	3	0	25	292.382	2	↓ MOL2 SDF SMILES Flexibase

12403990

Analogs

13768463
13768465
13776496
40143683
40143684

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-5-(3,4,5-trimethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 2-phenyl-5-(3,4,5-trimethoxyphen…

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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	0.74	-12.51	0	6	0	53	416.477	5	↓ MOL2 SDF SMILES Flexibase

12403991

Analogs

40143719
40143721
4301373

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isopropylphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-isopropylphenyl)-2-phenyl-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)	6.51	0.75	-8.68	0	3	0	25	368.48	3	↓ MOL2 SDF SMILES Flexibase

12403992

Analogs

4301373

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isopropylphenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(4-isopropylphenyl)-2-phenyl-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)	6.51	1.23	-7.2	0	3	0	25	368.48	3	↓ MOL2 SDF SMILES Flexibase

12403993

Analogs

40143704
40143706
72332605
72332606
4301380

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1-naphthyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(1-naphthyl)-2-phenyl-1,10b-di…

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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	0.06	-10.66	0	3	0	25	376.459	2	↓ MOL2 SDF SMILES Flexibase

12403997

Analogs

12564825
4141327

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-chlorophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 5-(3-chlorophenyl)-2-phenyl-1,10…

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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)	5.66	-0.16	-7.78	0	3	0	25	360.844	2	↓ MOL2 SDF SMILES Flexibase

12404000

Analogs

40143690
40143692
4193112
4193113

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-5-(3-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine 2-phenyl-5-(3-pyridinyl)-1,10b-d…

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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)	3.77	-0.91	-11.4	0	4	0	38	327.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.37	-32.8	1	4	1	39	328.395	2	↓ MOL2 SDF SMILES Flexibase

13427579

Analogs

25781797
25781811
5739402
5739517

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-(3,4-dimethoxyphenyl)-2-(2-furyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-5-(3,4-dimethoxyphenyl…

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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)	3.91	8.4	-10.24	0	6	0	56	376.412	4	↓ MOL2 SDF SMILES Flexibase

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