ZINC 12

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)	4.08	13.43	-12.87	1	6	0	69	476.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	13.34	-33.92	0	6	-1	71	475.397	4	↓ MOL2 SDF SMILES Flexibase

22712353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9R)-9-(3,5-difluorophenyl)-6-(2-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6R,9R)-9-(3,5-difluorophenyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	13.42	-13.07	1	6	0	69	476.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	13.34	-33.62	0	6	-1	71	475.397	4	↓ MOL2 SDF SMILES Flexibase

22712357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9S)-9-(3,5-difluorophenyl)-6-(2-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6S,9S)-9-(3,5-difluorophenyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	13.42	-13.17	1	6	0	69	476.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	13.33	-33.58	0	6	-1	71	475.397	4	↓ MOL2 SDF SMILES Flexibase

22712361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-9-(3,5-difluorophenyl)-6-(2-methoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6R,9S)-9-(3,5-difluorophenyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	13.42	-12.94	1	6	0	69	476.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	13.33	-33.89	0	6	-1	71	475.397	4	↓ MOL2 SDF SMILES Flexibase

22717831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9R)-6-(2-chlorophenyl)-9-(3,5-difluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]t (6R,9R)-6-(2-chlorophenyl)-9-(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)	4.70	14.45	-13.3	1	5	0	60	480.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	14.37	-32.19	0	5	-1	61	479.816	3	↓ MOL2 SDF SMILES Flexibase

22717834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-6-(2-chlorophenyl)-9-(3,5-difluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]t (6R,9S)-6-(2-chlorophenyl)-9-(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)	4.70	14.46	-13.02	1	5	0	60	480.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	14.36	-32.61	0	5	-1	61	479.816	3	↓ MOL2 SDF SMILES Flexibase

22717838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9R)-6-(2-chlorophenyl)-9-(3,5-difluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]t (6S,9R)-6-(2-chlorophenyl)-9-(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)	4.70	14.46	-13.02	1	5	0	60	480.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	14.37	-32.6	0	5	-1	61	479.816	3	↓ MOL2 SDF SMILES Flexibase

22717842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9S)-6-(2-chlorophenyl)-9-(3,5-difluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]t (6S,9S)-6-(2-chlorophenyl)-9-(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)	4.70	14.45	-13.33	1	5	0	60	480.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	14.36	-32.23	0	5	-1	61	479.816	3	↓ MOL2 SDF SMILES Flexibase

22717846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9R)-6-(4-chlorophenyl)-9-(3,5-difluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]t (6R,9R)-6-(4-chlorophenyl)-9-(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)	5.22	14.56	-14.17	1	5	0	60	480.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	14.48	-30.06	0	5	-1	61	479.816	3	↓ MOL2 SDF SMILES Flexibase

22717849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-6-(4-chlorophenyl)-9-(3,5-difluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]t (6R,9S)-6-(4-chlorophenyl)-9-(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)	5.22	14.56	-14.29	1	5	0	60	480.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	14.47	-30.13	0	5	-1	61	479.816	3	↓ MOL2 SDF SMILES Flexibase

22717853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9R)-6-(4-chlorophenyl)-9-(3,5-difluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]t (6S,9R)-6-(4-chlorophenyl)-9-(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)	5.22	14.56	-14.25	1	5	0	60	480.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	14.48	-30.13	0	5	-1	61	479.816	3	↓ MOL2 SDF SMILES Flexibase

22717857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9S)-6-(4-chlorophenyl)-9-(3,5-difluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]t (6S,9S)-6-(4-chlorophenyl)-9-(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)	5.22	14.55	-14.19	1	5	0	60	480.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	14.47	-30.04	0	5	-1	61	479.816	3	↓ MOL2 SDF SMILES Flexibase

22741574

Analogs

17045749
17045752

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Popular Name: (6S,9R)-6-(3,4-dimethoxyphenyl)-9-(p-tolyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazol (6S,9R)-6-(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)	4.38	13.8	-20.67	1	7	0	78	484.478	5	↓ MOL2 SDF SMILES Flexibase

22741578

Analogs

17045749
17045752

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9R)-6-(3,4-dimethoxyphenyl)-9-(p-tolyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazol (6R,9R)-6-(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)	4.38	13.78	-20.73	1	7	0	78	484.478	5	↓ MOL2 SDF SMILES Flexibase

22741582

Analogs

17045749
17045752

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(p-tolyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazol (6S,9S)-6-(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)	4.38	13.8	-20.77	1	7	0	78	484.478	5	↓ MOL2 SDF SMILES Flexibase

22741586

Analogs

17045749
17045752

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-6-(3,4-dimethoxyphenyl)-9-(p-tolyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazol (6R,9S)-6-(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)	4.38	13.81	-20.66	1	7	0	78	484.478	5	↓ MOL2 SDF SMILES Flexibase

22742824

Analogs

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Popular Name: (6S,9R)-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triaz (6S,9R)-6-(4-methoxyphenyl)-9-(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)	4.28	13.87	-23.74	1	9	0	115	485.422	5	↓ MOL2 SDF SMILES Flexibase

22742828

Analogs

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Popular Name: (6R,9R)-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triaz (6R,9R)-6-(4-methoxyphenyl)-9-(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)	4.28	13.85	-24.03	1	9	0	115	485.422	5	↓ MOL2 SDF SMILES Flexibase

22742831

Analogs

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Popular Name: (6S,9S)-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triaz (6S,9S)-6-(4-methoxyphenyl)-9-(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)	4.28	13.86	-23.99	1	9	0	115	485.422	5	↓ MOL2 SDF SMILES Flexibase

22742835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-6-(4-methoxyphenyl)-9-(3-nitrophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triaz (6R,9S)-6-(4-methoxyphenyl)-9-(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)	4.28	13.87	-23.8	1	9	0	115	485.422	5	↓ MOL2 SDF SMILES Flexibase

22746223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9R)-6-(3,4-dimethoxyphenyl)-9-(4-fluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6S,9R)-6-(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)	4.10	13.2	-20.32	1	7	0	78	488.441	5	↓ MOL2 SDF SMILES Flexibase

22746226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-fluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6R,9R)-6-(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)	4.10	13.18	-20.47	1	7	0	78	488.441	5	↓ MOL2 SDF SMILES Flexibase

22746229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-fluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6S,9S)-6-(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)	4.10	13.19	-20.43	1	7	0	78	488.441	5	↓ MOL2 SDF SMILES Flexibase

22746233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-6-(3,4-dimethoxyphenyl)-9-(4-fluorophenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4] (6R,9S)-6-(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)	4.10	13.2	-20.35	1	7	0	78	488.441	5	↓ MOL2 SDF SMILES Flexibase

22746244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,9R)-9-(3,5-difluorophenyl)-6-(4-isopropylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2, (6S,9R)-9-(3,5-difluorophenyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.05	15.97	-12.15	1	5	0	60	488.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.39	14.08	-34.88	0	5	-1	61	487.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.23	15.89	-30.69	0	5	-1	61	487.452	4	↓ MOL2 SDF SMILES Flexibase

22746247

Analogs

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Popular Name: (6R,9R)-9-(3,5-difluorophenyl)-6-(4-isopropylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2, (6R,9R)-9-(3,5-difluorophenyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.05	15.97	-12.17	1	5	0	60	488.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.23	15.89	-30.58	0	5	-1	61	487.452	4	↓ MOL2 SDF SMILES Flexibase

22746251

Analogs

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Popular Name: (6S,9S)-9-(3,5-difluorophenyl)-6-(4-isopropylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2, (6S,9S)-9-(3,5-difluorophenyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.05	15.96	-12.19	1	5	0	60	488.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.23	15.88	-30.61	0	5	-1	61	487.452	4	↓ MOL2 SDF SMILES Flexibase

22746255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,9S)-9-(3,5-difluorophenyl)-6-(4-isopropylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2, (6R,9S)-9-(3,5-difluorophenyl)-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.05	15.97	-12.19	1	5	0	60	488.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.23	15.88	-30.68	0	5	-1	61	487.452	4	↓ MOL2 SDF SMILES Flexibase

4736620

Analogs

5345796
5345797
5345798
5345799

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-methyl-phenyl-BLAHone (4-methoxyphenyl)-methyl-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)	3.43	12.94	-14.98	1	6	0	69	386.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	13.43	-43.95	2	6	1	74	387.463	3	↓ MOL2 SDF SMILES Flexibase

4736621

Analogs

5345796
5345797
5345798
5345799

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-methyl-phenyl-BLAHone (4-methoxyphenyl)-methyl-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)	3.43	12.93	-15.04	1	6	0	69	386.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	13.42	-43.84	2	6	1	74	387.463	3	↓ MOL2 SDF SMILES Flexibase

4736622

Analogs

5345796
5345797
5345798
5345799

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-methyl-phenyl-BLAHone (4-methoxyphenyl)-methyl-phenyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.43	12.92	-15.01	1	6	0	69	386.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	13.43	-43.82	2	6	1	74	387.463	3	↓ MOL2 SDF SMILES Flexibase

4736623

Analogs

5345796
5345797
5345798
5345799

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-methyl-phenyl-BLAHone (4-methoxyphenyl)-methyl-phenyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.43	12.94	-14.99	1	6	0	69	386.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	13.42	-43.94	2	6	1	74	387.463	3	↓ MOL2 SDF SMILES Flexibase

4736698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-methyl-phenyl-BLAHone (4-fluorophenyl)-methyl-phenyl-B…

Find On: PubMed — Wikipedia — Google

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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)	3.54	13.71	-13.57	1	5	0	60	374.419	2	↓ MOL2 SDF SMILES Flexibase

4736699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-methyl-phenyl-BLAHone (4-fluorophenyl)-methyl-phenyl-B…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.54	13.7	-13.7	1	5	0	60	374.419	2	↓ MOL2 SDF SMILES Flexibase

4736700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-methyl-phenyl-BLAHone (4-fluorophenyl)-methyl-phenyl-B…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.54	13.69	-13.62	1	5	0	60	374.419	2	↓ MOL2 SDF SMILES Flexibase

4736701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-methyl-phenyl-BLAHone (4-fluorophenyl)-methyl-phenyl-B…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.54	13.71	-13.64	1	5	0	60	374.419	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111229
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 = 111229 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111229&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": "111229"        

    });
</script>

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