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ZINC Item

Suppliers, Protomers, & Similar Substances

34753055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13R,14S)-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (8S,9S,13R,14S)-13-methyl-2,4,6,…

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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)	3.73	10.17	-4.3	0	1	0	17	256.389	0	↓ MOL2 SDF SMILES Flexibase

17970095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8aR,9S,9aR)-3,3,6,6-tetramethyl-9-(3-phenoxyphenyl)-2,4,7,8a,9,9a-hexahydroacridine-1,8-dione (8aR,9S,9aR)-3,3,6,6-tetramethyl…

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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)	6.47	13.44	-11.37	0	4	0	56	441.571	3	↓ MOL2 SDF SMILES Flexibase

53314465

Analogs

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Popular Name: 8-[[5-[4-(trifluoromethyl)phenyl]oxazol-2-yl]amino]tetralin-2-one 8-[[5-[4-(trifluoromethyl)phenyl…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	374	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	374	0.33	Functional ≤ 10μM

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	9.85	-10.13	1	4	0	55	372.346	4	↓ MOL2 SDF SMILES Flexibase

19864796

Analogs

19864798
19864801
19864804

Draw Identity 99% 90% 80% 70%

Popular Name: dihydroxy-tetramethyl-BLAHone dihydroxy-tetramethyl-BLAHone

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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)	2.43	3.39	-8.47	2	3	0	58	260.333	0	↓ MOL2 SDF SMILES Flexibase

19864798

Analogs

19864801
19864804
19864796

Draw Identity 99% 90% 80% 70%

Popular Name: dihydroxy-tetramethyl-BLAHone dihydroxy-tetramethyl-BLAHone

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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)	2.43	3.15	-8.69	2	3	0	58	260.333	0	↓ MOL2 SDF SMILES Flexibase

19864801

Analogs

19864804
19864796
19864798

Draw Identity 99% 90% 80% 70%

Popular Name: dihydroxy-tetramethyl-BLAHone dihydroxy-tetramethyl-BLAHone

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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)	2.43	3.47	-10.16	2	3	0	58	260.333	0	↓ MOL2 SDF SMILES Flexibase

19864804

Analogs

19864796
19864801
19864798

Draw Identity 99% 90% 80% 70%

Popular Name: dihydroxy-tetramethyl-BLAHone dihydroxy-tetramethyl-BLAHone

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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)	2.43	3.18	-8.3	2	3	0	58	260.333	0	↓ MOL2 SDF SMILES Flexibase

13404648

Analogs

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Popular Name: hydroxy-methoxy-dimethyl-(3-methylbut-2-enyl)BLAHdione hydroxy-methoxy-dimethyl-(3-meth…

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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)	4.02	8.01	-11.07	1	6	0	82	410.466	3	↓ MOL2 SDF SMILES Flexibase

13404652

Analogs

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Popular Name: dihydroxy-methoxy-dimethyl-(3-methylbut-2-enyl)BLAHdione dihydroxy-methoxy-dimethyl-(3-me…

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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)	3.49	4.75	-13.83	2	7	0	102	426.465	3	↓ MOL2 SDF SMILES Flexibase

13406352

Analogs

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Popular Name: (1R)-1-[(Z)-phenyliminomethyl]tetralin-2-one (1R)-1-[(Z)-phenyliminomethyl]te…

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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)	3.15	8.64	-9.19	0	2	0	29	249.313	2	↓ MOL2 SDF SMILES Flexibase

13406356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(Z)-phenyliminomethyl]tetralin-2-one (1S)-1-[(Z)-phenyliminomethyl]te…

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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)	3.15	8.52	-7.84	0	2	0	29	249.313	2	↓ MOL2 SDF SMILES Flexibase

59110850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-4a-allyl-5-hydroxy-1,2,2,6-tetramethoxy-9,10-dihydro-4H-phenanthren-3-one (4aR)-4a-allyl-5-hydroxy-1,2,2,6…

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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)	1.72	6.8	-10.4	1	6	0	74	374.433	6	↓ MOL2 SDF SMILES Flexibase

59412519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S)-1-isoindol-2-yl-5-oxo-cyclohex-2-en-1-yl]propanoic (2R)-2-[(1S)-1-isoindol-2-yl-5-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)	2.17	9.71	-41.02	0	4	-1	62	282.319	3	↓ MOL2 SDF SMILES Flexibase

59412520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1S)-1-isoindol-2-yl-5-oxo-cyclohex-2-en-1-yl]propanoic (2S)-2-[(1S)-1-isoindol-2-yl-5-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)	2.17	9.78	-53.8	0	4	-1	62	282.319	3	↓ MOL2 SDF SMILES Flexibase

59412521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1R)-1-isoindol-2-yl-5-oxo-cyclohex-2-en-1-yl]propanoic (2R)-2-[(1R)-1-isoindol-2-yl-5-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)	2.17	9.69	-41.74	0	4	-1	62	282.319	3	↓ MOL2 SDF SMILES Flexibase

59412522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1R)-1-isoindol-2-yl-5-oxo-cyclohex-2-en-1-yl]propanoic (2S)-2-[(1R)-1-isoindol-2-yl-5-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)	2.17	9.79	-50.64	0	4	-1	62	282.319	3	↓ MOL2 SDF SMILES Flexibase

59816978

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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)	5.59	8.1	-6.79	2	4	0	75	468.678	2	↓ MOL2 SDF SMILES Flexibase

59816984

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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)	5.59	7.84	-6.53	2	4	0	75	468.678	2	↓ MOL2 SDF SMILES Flexibase

59817171

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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)	5.59	9.38	-6.5	2	4	0	75	468.678	2	↓ MOL2 SDF SMILES Flexibase

59817175

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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)	5.59	8.29	-5.75	2	4	0	75	468.678	2	↓ MOL2 SDF SMILES Flexibase

59817181

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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)	5.59	10.35	-6.23	2	4	0	75	468.678	2	↓ MOL2 SDF SMILES Flexibase

59817186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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)	5.59	7.9	-8.5	2	4	0	75	468.678	2	↓ MOL2 SDF SMILES Flexibase

60018687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-7-[(1R)-6-oxocyclohex-2-en-1-yl]hept-5-enoic (E)-7-[(1R)-6-oxocyclohex-2-en-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)	1.85	8.82	-49.16	0	3	-1	57	221.276	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.84	-10.4	1	3	0	54	222.284	6	↓ MOL2 SDF SMILES Flexibase

60021558

Analogs

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Popular Name: dimethylBLAHone dimethylBLAHone

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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)	1.95	6.13	-43.4	2	2	1	34	220.336	0	↓ MOL2 SDF SMILES Flexibase

60021564

Analogs

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Popular Name: dimethylBLAHone dimethylBLAHone

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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)	1.95	5.97	-44.31	2	2	1	34	220.336	0	↓ MOL2 SDF SMILES Flexibase

60021578

Analogs

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Popular Name: cyclopropylmethyl(dimethyl)BLAHone cyclopropylmethyl(dimethyl)BLAHone

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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)	3.06	10.32	-38.28	1	2	1	22	274.428	2	↓ MOL2 SDF SMILES Flexibase

60021580

Analogs

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Popular Name: cyclopropylmethyl(dimethyl)BLAHone cyclopropylmethyl(dimethyl)BLAHone

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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)	3.06	10.15	-39.13	1	2	1	22	274.428	2	↓ MOL2 SDF SMILES Flexibase

60118156

Analogs

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Popular Name: (3R,8S,9R,13S,14R)-13-methyl-3-phenyl-3-(trifluoromethylsulfonyl)-1,4,6,7,8,9,11,12,14,15,16,17-dode (3R,8S,9R,13S,14R)-13-methyl-3-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)	8.28	11.15	-9.29	0	3	0	51	466.565	3	↓ MOL2 SDF SMILES Flexibase

60118157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,13R,14R)-13-methyl-3-phenyl-3-(trifluoromethylsulfonyl)-1,4,6,7,8,9,11,12,14,15,16,17-dode (3R,8S,9R,13R,14R)-13-methyl-3-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)	8.28	11.18	-9.43	0	3	0	51	466.565	3	↓ MOL2 SDF SMILES Flexibase

60118159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,13S,14S)-13-methyl-3-phenyl-3-(trifluoromethylsulfonyl)-1,4,6,7,8,9,11,12,14,15,16,17-dode (3R,8S,9R,13S,14S)-13-methyl-3-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)	8.28	11.11	-9.72	0	3	0	51	466.565	3	↓ MOL2 SDF SMILES Flexibase

60118161

Analogs

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Popular Name: (3R,8S,9R,13R,14S)-13-methyl-3-phenyl-3-(trifluoromethylsulfonyl)-1,4,6,7,8,9,11,12,14,15,16,17-dode (3R,8S,9R,13R,14S)-13-methyl-3-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)	8.28	11.26	-7.21	0	3	0	51	466.565	3	↓ MOL2 SDF SMILES Flexibase

2082388

Analogs

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Popular Name: 2-[1-[(6S,6aR)-7-keto-9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydrobenzo[b][1,4]be 2-[1-[(6S,6aR)-7-keto-9,9-dimeth…

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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)	7.06	4.8	-8.42	1	5	0	66	556.584	3	↓ MOL2 SDF SMILES Flexibase

2083724

Analogs

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Popular Name: (6S,6aS)-5-(4-bromobenzoyl)-6-(4-methoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]benzod (6S,6aS)-5-(4-bromobenzoyl)-6-(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)	6.65	0.78	-14.57	1	5	0	58	531.45	3	↓ MOL2 SDF SMILES Flexibase

2083726

Analogs

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Popular Name: (6R,6aS)-5-(4-bromobenzoyl)-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5 (6R,6aS)-5-(4-bromobenzoyl)-6-[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)	7.45	16.26	-10.33	1	5	0	53	572.547	5	↓ MOL2 SDF SMILES Flexibase

2083727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS)-5-(4-bromobenzoyl)-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5 (6S,6aS)-5-(4-bromobenzoyl)-6-[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)	7.45	15.28	-14.12	1	5	0	53	572.547	5	↓ MOL2 SDF SMILES Flexibase

2084093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-5-(4-bromobenzoyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]be (6S,6aR)-5-(4-bromobenzoyl)-6-(3…

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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)	6.24	13.16	-13.73	1	6	0	68	561.476	4	↓ MOL2 SDF SMILES Flexibase

2084094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-5-(4-bromobenzoyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]be (6R,6aS)-5-(4-bromobenzoyl)-6-(3…

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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)	6.24	13.15	-13.11	1	6	0	68	561.476	4	↓ MOL2 SDF SMILES Flexibase

2084426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS)-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodi (6S,6aS)-6-(3,5-dichloro-2-metho…

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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	-0.72	-4.49	2	4	0	50	417.336	2	↓ MOL2 SDF SMILES Flexibase

2084427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodi (6R,6aS)-6-(3,5-dichloro-2-metho…

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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	0.19	-4.94	2	4	0	50	417.336	2	↓ MOL2 SDF SMILES Flexibase

2084478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-5-benzoyl-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]b (6S,6aR)-5-benzoyl-6-(3,5-dichlo…

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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)	7.05	13.75	-11.58	1	5	0	59	521.444	3	↓ MOL2 SDF SMILES Flexibase

2084479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR)-5-benzoyl-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]b (6R,6aR)-5-benzoyl-6-(3,5-dichlo…

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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)	7.05	12.87	-15.01	1	5	0	59	521.444	3	↓ MOL2 SDF SMILES Flexibase

2084572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(4-benzoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one (6S,6aR)-6-(4-benzoxyphenyl)-9,9…

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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)	6.16	-0.03	-6.77	2	4	0	50	424.544	4	↓ MOL2 SDF SMILES Flexibase

2084573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(4-benzoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one (6R,6aS)-6-(4-benzoxyphenyl)-9,9…

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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)	6.16	0	-6.74	2	4	0	50	424.544	4	↓ MOL2 SDF SMILES Flexibase

2086627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR)-6-(4-benzoxy-3-methoxy-phenyl)-5-benzoyl-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]benz (6R,6aR)-6-(4-benzoxy-3-methoxy-…

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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	15.39	-19.03	1	6	0	68	558.678	6	↓ MOL2 SDF SMILES Flexibase

2086671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS)-5-acetyl-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5]benzodiazepin-7-o (6S,6aS)-5-acetyl-6-(3-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)	5.58	11.71	-12.25	1	5	0	59	432.564	5	↓ MOL2 SDF SMILES Flexibase

2086678

Analogs

6783480
6783483

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiaze (6R,6aS)-6-(3-methoxy-4-propoxy-…

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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)	5.03	0.25	-7.97	2	5	0	59	406.526	5	↓ MOL2 SDF SMILES Flexibase

2086679

Analogs

6783480
6783483

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiaze (6S,6aR)-6-(3-methoxy-4-propoxy-…

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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)	5.03	0.23	-7.95	2	5	0	59	406.526	5	↓ MOL2 SDF SMILES Flexibase

2086684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-5-acetyl-9,9-dimethyl-6-(3-propoxyphenyl)-6,6a,8,11-tetrahydrobenzo[b][1,5]benzodiazepin-7- (6R,6aS)-5-acetyl-9,9-dimethyl-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)	5.02	1.81	-12.14	1	5	0	58	418.537	4	↓ MOL2 SDF SMILES Flexibase

2086699

Analogs

6783232
6783491
6783498

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazepin-7-one (6R,6aS)-6-(3-butoxyphenyl)-9,9-…

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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)	5.98	0.05	-6.4	2	4	0	50	390.527	5	↓ MOL2 SDF SMILES Flexibase

2086700

Analogs

6783232
6783491
6783498

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazepin-7-one (6S,6aR)-6-(3-butoxyphenyl)-9,9-…

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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)	5.98	0.02	-6.36	2	4	0	50	390.527	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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