ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

1782901

Analogs

9007684
9007685

Draw Identity 99% 90% 80% 70%

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

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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	11.27	-6.14	1	4	0	34	461.359	5	↓ MOL2 SDF SMILES Flexibase

1782906

Analogs

9007686
9007687

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-2-(4-chlorophenyl)-5-p-cumenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (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)	7.80	13.62	-4.79	1	3	0	24	481.821	3	↓ MOL2 SDF SMILES Flexibase

1782999

Analogs

9007615
9007616

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-p-phenetyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-9-chloro-2-(4-methoxyp…

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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)	5.97	9.9	-7.49	1	5	0	43	434.923	5	↓ MOL2 SDF SMILES Flexibase

1783153

Analogs

9007708
9007709

Draw Identity 99% 90% 80% 70%

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

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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)	6.55	11.49	-5.9	1	4	0	34	463.375	5	↓ MOL2 SDF SMILES Flexibase

1784934

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.49	-1.04	-7.07	1	4	0	33	416.496	6	↓ MOL2 SDF SMILES Flexibase

1784939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-(4-amoxyphenyl)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-5-(4-amoxyphenyl)-2-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)	6.83	-1.69	-6.88	1	4	0	33	412.533	7	↓ MOL2 SDF SMILES Flexibase

1785770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(2-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-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)	5.49	-2.14	-7.42	1	4	0	33	390.87	3	↓ MOL2 SDF SMILES Flexibase

1786166

Analogs

12275916
12275919

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-3H-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)	6.11	-2.35	-5.56	1	3	0	24	395.289	2	↓ MOL2 SDF SMILES Flexibase

1786499

Analogs

9007785

Draw Identity 99% 90% 80% 70%

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

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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)	6.94	11.28	-6.25	1	4	0	34	495.804	5	↓ MOL2 SDF SMILES Flexibase

1787535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(p-tolyl)-5,10b-dihydro-3H-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)	7.42	12.84	-5.9	1	4	0	34	446.978	6	↓ MOL2 SDF SMILES Flexibase

1787657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5R,10bS)-7,9-dibromo-2-(2-thienyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoic- 4-[(5R,10bS)-7,9-dibromo-2-(2-th…

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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	10.94	-7.68	1	5	0	51	548.256	4	↓ MOL2 SDF SMILES Flexibase

1787886

Analogs

9007615
9007616

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-9-chloro-2,5-bis(4-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)	5.60	8.96	-8.6	1	5	0	43	420.896	4	↓ MOL2 SDF SMILES Flexibase

1787912

Analogs

9007890
9007891
9008585
9008586

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-5-[4-(4-chlorobenzyl)oxyphenyl]-2-(p-tolyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazi (5R,10bR)-5-[4-(4-chlorobenzyl)o…

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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)	7.61	14.96	-8.49	1	4	0	34	480.995	5	↓ MOL2 SDF SMILES Flexibase

1788384

Analogs

12273722

Draw Identity 99% 90% 80% 70%

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

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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)	6.07	-1.41	-7.44	1	4	0	33	398.506	4	↓ MOL2 SDF SMILES Flexibase

1788651

Analogs

12273723

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(4-tert-butylphenyl)-2-p-phenetyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-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)	6.97	-0.86	-7.2	1	4	0	33	426.56	5	↓ MOL2 SDF SMILES Flexibase

1789306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-5-(4-octoxyphenyl)-2-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)	8.29	14.78	-6.77	1	4	0	34	454.614	10	↓ MOL2 SDF SMILES Flexibase

1789623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-7,9-dibromo-5-(4-butoxyphenyl)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-7,9-dibromo-5-(4-butox…

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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)	7.84	12.94	-5.93	1	4	0	34	556.298	6	↓ MOL2 SDF SMILES Flexibase

1789864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5R,10bS)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-6-methyl-chromone 3-[(5R,10bS)-2-phenyl-5,10b-dihy…

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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	-1.46	-11.02	1	5	0	54	408.457	2	↓ MOL2 SDF SMILES Flexibase

1789930

Analogs

9008084
9008085

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-[4-(4-chlorobenzyl)oxyphenyl]-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1, (5S,10bR)-5-[4-(4-chlorobenzyl)o…

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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)	7.03	12.82	-11.4	1	6	0	52	527.02	7	↓ MOL2 SDF SMILES Flexibase

1789985

Analogs

9008621
9008622

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-bromo-5-(2,4-dichlorophenyl)-2-(p-tolyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazin (5S,10bR)-9-bromo-5-(2,4-dichlor…

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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	11.64	-4.25	1	3	0	24	488.212	2	↓ MOL2 SDF SMILES Flexibase

1790052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-chloro-2-p-phenetyl-5-(p-tolyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-9-chloro-2-p-phenetyl-…

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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)	6.36	-1.85	-6.42	1	4	0	33	418.924	4	↓ MOL2 SDF SMILES Flexibase

1791031

Analogs

6925008
9008126
9008127

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-chloro-5-(4-chlorophenyl)-2-p-phenetyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-9-chloro-5-(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)	6.59	11.07	-6.2	1	4	0	34	439.342	4	↓ MOL2 SDF SMILES Flexibase

1791178

Analogs

9008135
9008136
9008222

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bS)-9-chloro-5-(4-hexoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzo (5S,10bS)-9-chloro-5-(4-hexoxyph…

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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)	8.04	13.74	-6.78	1	5	0	43	491.031	9	↓ MOL2 SDF SMILES Flexibase

1792325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-chloro-5-(4-hexoxyphenyl)-2-p-phenetyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-9-chloro-5-(4-hexoxyph…

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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)	8.35	13.97	-7.13	1	5	0	43	505.058	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 229098
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 = 229098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=229098&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": "229098"        

    });
</script>

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