ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

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

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

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

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

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

13798950

Analogs

8837901
8837902

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-bromo-5-(4-butoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzox (5S,10bR)-9-bromo-5-(4-butoxyphe…

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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	12.83	-7.43	0	5	0	43	507.428	7	↓ MOL2 SDF SMILES Flexibase

13798954

Analogs

8837901
8837902

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-5-(4-butoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzox (5R,10bR)-9-bromo-5-(4-butoxyphe…

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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	12.63	-8.67	0	5	0	43	507.428	7	↓ MOL2 SDF SMILES Flexibase

13799260

Analogs

9042126
9042129

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-bromo-5-(4-butoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-9-bromo-5-(4-butoxyphe…

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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)	7.28	13.53	-6.25	0	4	0	34	477.402	6	↓ MOL2 SDF SMILES Flexibase

13799264

Analogs

9042126
9042129

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-5-(4-butoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-9-bromo-5-(4-butoxyphe…

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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)	7.28	13.32	-7.45	0	4	0	34	477.402	6	↓ MOL2 SDF SMILES Flexibase

13799332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(p-tolyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-5-(4-butoxyphenyl)-9-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)	7.60	14.1	-6.29	0	4	0	34	446.978	6	↓ MOL2 SDF SMILES Flexibase

13799336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-(4-butoxyphenyl)-9-chloro-2-(p-tolyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-5-(4-butoxyphenyl)-9-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)	7.60	14.11	-6.24	0	4	0	34	446.978	6	↓ MOL2 SDF SMILES Flexibase

13799340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-5-(4-butoxyphenyl)-9-chloro-2-(p-tolyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-5-(4-butoxyphenyl)-9-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)	7.60	13.89	-7.49	0	4	0	34	446.978	6	↓ MOL2 SDF SMILES Flexibase

13799390

Analogs

4850959
4850965

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-(4-tert-butylphenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-5-(4-tert-butylphenyl)…

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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	12.69	-7.36	0	4	0	34	412.533	4	↓ MOL2 SDF SMILES Flexibase

13799393

Analogs

4850959
4850965

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-5-(4-tert-butylphenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-5-(4-tert-butylphenyl)…

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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	12.36	-8.62	0	4	0	34	412.533	4	↓ MOL2 SDF SMILES Flexibase

13799477

Analogs

8817879
8817880

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzox (5S,10bR)-9-bromo-2-(4-chlorophe…

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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)	8.38	14.85	-5.96	0	4	0	34	525.874	7	↓ MOL2 SDF SMILES Flexibase

13799480

Analogs

8817879
8817880

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzox (5R,10bR)-9-bromo-2-(4-chlorophe…

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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)	8.38	14.69	-7.49	0	4	0	34	525.874	7	↓ MOL2 SDF SMILES Flexibase

13799508

Analogs

9041960
9065820

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-chloro-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzox (5S,10bR)-9-chloro-2-(4-chloroph…

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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)	8.61	15.5	-6.08	0	4	0	34	495.45	8	↓ MOL2 SDF SMILES Flexibase

13799511

Analogs

9041960
9065820

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzox (5R,10bR)-9-chloro-2-(4-chloroph…

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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)	8.61	15.3	-7.19	0	4	0	34	495.45	8	↓ MOL2 SDF SMILES Flexibase

13799602

Analogs

25782352
25782354
4852501
4852513

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-5-(2-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-5-(2-chlorophenyl)-9-m…

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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	10.58	-9.05	0	4	0	34	390.87	3	↓ MOL2 SDF SMILES Flexibase

13799703

Analogs

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Popular Name: (5R,10bS)-5-(2,4-dichlorophenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3] (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)	6.38	10	-8.17	0	5	0	43	455.341	4	↓ MOL2 SDF SMILES Flexibase

13799706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-5-(2,4-dichlorophenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3] (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)	6.38	10.39	-8.32	0	5	0	43	455.341	4	↓ MOL2 SDF SMILES Flexibase

4170580

Analogs

4311610
4311611
4854075
4854077
5091279

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Popular Name: 4-(p-tolylBLAHyl)phenol 4-(p-tolylBLAHyl)phenol

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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)	4.97	-1.23	-8.45	1	4	0	45	356.425	2	↓ MOL2 SDF SMILES Flexibase

4551398

Analogs

4551399
12403956
13939900
25783232
25783235

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	0.2	-9.72	0	6	0	70	405.841	3	↓ MOL2 SDF SMILES Flexibase

4551399

Analogs

12403956
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	-11.78	0	6	0	70	405.841	3	↓ MOL2 SDF SMILES Flexibase

4551557

Analogs

4551558
6721413
6721414

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methoxyphenyl)-(4-methoxyphenyl)-BLAH (2-methoxyphenyl)-(4-methoxyphen…

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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	1.28	-9.63	0	5	0	43	386.451	4	↓ MOL2 SDF SMILES Flexibase

4551558

Analogs

6721413
6721414
4551557

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methoxyphenyl)-(4-methoxyphenyl)-BLAH (2-methoxyphenyl)-(4-methoxyphen…

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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	0.09	-12.19	0	5	0	43	386.451	4	↓ MOL2 SDF SMILES Flexibase

5200323

Analogs

9046639
9046640
9215743
9215744
9215965

Draw Identity 99% 90% 80% 70%

Popular Name: (4-allyloxyphenyl)-(4-methoxyphenyl)-BLAH (4-allyloxyphenyl)-(4-methoxyphe…

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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)	5.76	0.89	-9.14	0	5	0	43	412.489	6	↓ MOL2 SDF SMILES Flexibase

5200328

Analogs

9046639
9046640
9215743
9215744
9215965

Draw Identity 99% 90% 80% 70%

Popular Name: (4-allyloxyphenyl)-(4-methoxyphenyl)-BLAH (4-allyloxyphenyl)-(4-methoxyphe…

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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)	5.76	0.43	-10.51	0	5	0	43	412.489	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46284
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 = 46284 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46284&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": "46284"        

    });
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