ZINC 12

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ZINC Item

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64549739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol (2R)-1,1,1-trifluoro-2-[4-[2-(4-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2410	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	109	0.34	Binding ≤ 1μM
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	109	0.34	Binding ≤ 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)	5.39	7.66	-9.88	1	3	0	54	424.415	5	↓ MOL2 SDF SMILES Flexibase

64549740

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-2-[4-[2-(4-fluorophenyl)phenyl]sulfonylphenyl]propan-2-ol (2S)-1,1,1-trifluoro-2-[4-[2-(4-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2410	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	109	0.34	Binding ≤ 1μM
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	109	0.34	Binding ≤ 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)	5.39	7.66	-10.9	1	3	0	54	424.415	5	↓ MOL2 SDF SMILES Flexibase

39495752

Analogs

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Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-hydroxy-2-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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)	2.26	3.25	-27.82	3	7	0	121	425.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	3.68	-71.55	2	7	-1	124	424.454	7	↓ MOL2 SDF SMILES Flexibase

39495753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-hydroxy-2-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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)	2.26	3.02	-24.05	3	7	0	121	425.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	4.22	-71.75	2	7	-1	124	424.454	7	↓ MOL2 SDF SMILES Flexibase

39495754

Analogs

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Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-chloro-2-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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)	3.16	5.1	-21.91	2	6	0	101	443.908	7	↓ MOL2 SDF SMILES Flexibase

39495755

Analogs

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Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-chloro-2-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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)	3.16	5.6	-23.03	2	6	0	101	443.908	7	↓ MOL2 SDF SMILES Flexibase

39495756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-fluoro-2-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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)	2.64	4.65	-23.55	2	6	0	101	427.453	7	↓ MOL2 SDF SMILES Flexibase

39495757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-fluoro-2-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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)	2.64	5.18	-24.63	2	6	0	101	427.453	7	↓ MOL2 SDF SMILES Flexibase

39495758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-bromo-2-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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)	3.29	5.19	-21.66	2	6	0	101	488.359	7	↓ MOL2 SDF SMILES Flexibase

39495759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-bromo-2-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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)	3.29	5.69	-22.71	2	6	0	101	488.359	7	↓ MOL2 SDF SMILES Flexibase

39495834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-3-(2-hydroxyphenyl)-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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)	2.54	4.29	-22.16	2	7	0	110	439.489	8	↓ MOL2 SDF SMILES Flexibase

39495835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-3-(2-hydroxyphenyl)-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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)	2.54	5.13	-24.05	2	7	0	110	439.489	8	↓ MOL2 SDF SMILES Flexibase

39496062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-(2-hydroxyphenyl)-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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)	2.54	5.06	-23.95	2	7	0	110	439.489	8	↓ MOL2 SDF SMILES Flexibase

39496063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-(2-hydroxyphenyl)-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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)	2.54	5.24	-19.54	2	7	0	110	439.489	8	↓ MOL2 SDF SMILES Flexibase

39496186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-3-(2-hydroxyphenyl)-2-methylsulfanyl-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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)	2.91	6.05	-19.67	2	6	0	101	455.557	8	↓ MOL2 SDF SMILES Flexibase

39496187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-3-(2-hydroxyphenyl)-2-methylsulfanyl-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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)	2.91	6.44	-20.27	2	6	0	101	455.557	8	↓ MOL2 SDF SMILES Flexibase

39496438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-(2-hydroxyphenyl)-2-methylsulfanyl-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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)	2.91	6.01	-23.84	2	6	0	101	455.557	8	↓ MOL2 SDF SMILES Flexibase

39496439

Analogs

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Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-(2-hydroxyphenyl)-2-methylsulfanyl-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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)	2.91	6.69	-19.29	2	6	0	101	455.557	8	↓ MOL2 SDF SMILES Flexibase

39498041

Analogs

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Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-2-ethoxy-3-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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)	2.91	5.23	-24.77	2	7	0	110	453.516	9	↓ MOL2 SDF SMILES Flexibase

39498042

Analogs

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Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-2-ethoxy-3-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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)	2.91	5.75	-20.4	2	7	0	110	453.516	9	↓ MOL2 SDF SMILES Flexibase

39498261

Analogs

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Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-2-ethoxy-4-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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)	2.91	6.07	-23.74	2	7	0	110	453.516	9	↓ MOL2 SDF SMILES Flexibase

39498262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-2-ethoxy-4-(2-hydroxyphenyl)phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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)	2.91	6.44	-18.89	2	7	0	110	453.516	9	↓ MOL2 SDF SMILES Flexibase

39498642

Analogs

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Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-3-(2-hydroxyphenyl)-2-isopropylsulfonyl-phenyl]-3-oxo-propyl]formamid N-[(1R)-1-[4-(benzenesulfonyl)-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)	2.53	4.68	-23.19	2	8	0	135	515.609	9	↓ MOL2 SDF SMILES Flexibase

39498643

Analogs

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Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-3-(2-hydroxyphenyl)-2-isopropylsulfonyl-phenyl]-3-oxo-propyl]formamid N-[(1S)-1-[4-(benzenesulfonyl)-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)	2.53	4.7	-19.97	2	8	0	135	515.609	9	↓ MOL2 SDF SMILES Flexibase

39498848

Analogs

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Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-(2-hydroxyphenyl)-2-isopropylsulfonyl-phenyl]-3-oxo-propyl]formamid N-[(1R)-1-[3-(benzenesulfonyl)-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)	2.53	6.25	-25.11	2	8	0	135	515.609	9	↓ MOL2 SDF SMILES Flexibase

39498849

Analogs

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Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-(2-hydroxyphenyl)-2-isopropylsulfonyl-phenyl]-3-oxo-propyl]formamid N-[(1S)-1-[3-(benzenesulfonyl)-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)	2.53	5.54	-20.76	2	8	0	135	515.609	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 370121
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 = 370121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=370121&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": "370121"        

    });
</script>

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