ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62027139

Analogs

38626168

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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)	3.38	6.88	-14.66	2	5	0	86	377.506	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.23	-47.28	1	5	-1	84	376.498	3	↓ MOL2 SDF SMILES Flexibase

62027140

Analogs

38626168

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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)	3.38	6.95	-16.19	2	5	0	86	377.506	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.33	-48.4	1	5	-1	84	376.498	3	↓ MOL2 SDF SMILES Flexibase

31622970

Analogs

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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)	2.98	5.25	-13.01	2	3	0	58	286.371	0	↓ MOL2 SDF SMILES Flexibase

31622971

Analogs

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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)	2.98	5.4	-12.07	2	3	0	58	286.371	0	↓ MOL2 SDF SMILES Flexibase

36640198

Analogs

28627843
28627841

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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)	4.66	11.13	-6.72	0	2	0	26	312.453	3	↓ MOL2 SDF SMILES Flexibase

36640199

Analogs

28627843
28627841

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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)	4.66	11	-6.65	0	2	0	26	312.453	3	↓ MOL2 SDF SMILES Flexibase

36640200

Analogs

28627843
28627841

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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)	4.66	10.8	-8.36	0	2	0	26	312.453	3	↓ MOL2 SDF SMILES Flexibase

36640201

Analogs

28627843
28627841

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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)	4.66	11.09	-8.15	0	2	0	26	312.453	3	↓ MOL2 SDF SMILES Flexibase

36640202

Analogs

28627841
35023335

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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)	4.90	11.83	-6.63	0	2	0	26	326.48	3	↓ MOL2 SDF SMILES Flexibase

36640203

Analogs

28627841
35023335

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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)	4.90	11.69	-6.56	0	2	0	26	326.48	3	↓ MOL2 SDF SMILES Flexibase

36640204

Analogs

28627841
35023335

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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)	4.90	11.5	-8.21	0	2	0	26	326.48	3	↓ MOL2 SDF SMILES Flexibase

36640205

Analogs

28627841
35023335

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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)	4.90	11.79	-8	0	2	0	26	326.48	3	↓ MOL2 SDF SMILES Flexibase

36640206

Analogs

13467345
4369950
3120212

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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)	6.23	13.47	-6.55	0	2	0	26	354.534	6	↓ MOL2 SDF SMILES Flexibase

36640207

Analogs

13467345
4369950
3120212

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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)	6.23	13.34	-6.51	0	2	0	26	354.534	6	↓ MOL2 SDF SMILES Flexibase

36640208

Analogs

13467345
4369950
3120212

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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)	6.23	13.14	-8.22	0	2	0	26	354.534	6	↓ MOL2 SDF SMILES Flexibase

36640209

Analogs

13467345
4369950
3120212

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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)	6.23	13.44	-8	0	2	0	26	354.534	6	↓ MOL2 SDF SMILES Flexibase

13424309

Analogs

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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)	2.49	9.57	-16.62	1	6	0	90	386.444	4	↓ MOL2 SDF SMILES Flexibase

13424310

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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)	2.49	9.27	-16.87	1	6	0	90	386.444	4	↓ MOL2 SDF SMILES Flexibase

13424311

Analogs

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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)	2.49	9.16	-19.9	1	6	0	90	386.444	4	↓ MOL2 SDF SMILES Flexibase

13424312

Analogs

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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)	2.49	9.83	-15.4	1	6	0	90	386.444	4	↓ MOL2 SDF SMILES Flexibase

13544842

Analogs

26289424
33753581
33753582
33753583
33753584

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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	8.19	-15.2	0	5	0	64	377.506	3	↓ MOL2 SDF SMILES Flexibase

13544844

Analogs

60213543

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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)	2.92	6.56	-15.26	1	5	0	72	363.479	3	↓ MOL2 SDF SMILES Flexibase

13672595

Analogs

36177093
36177097
36177101
40812442
40812444

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	10000	0.32	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)	3.13	7.43	-12.84	1	3	0	61	295.382	0	↓ MOL2 SDF SMILES Flexibase

13672597

Analogs

36177093
36177097
36177101
40812442
40812444

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	10000	0.32	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)	3.13	7.42	-11.93	1	3	0	61	295.382	0	↓ MOL2 SDF SMILES Flexibase

13672599

Analogs

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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)	4.13	8.23	-7.64	1	2	0	37	298.426	0	↓ MOL2 SDF SMILES Flexibase

13672601

Analogs

36177093
36177097
36177101
40812442
40812444

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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)	3.37	7.82	-12.33	1	3	0	61	309.409	0	↓ MOL2 SDF SMILES Flexibase

13672603

Analogs

36177093
36177097
36177101
40812442
40812444

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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)	3.37	7.88	-11.8	1	3	0	61	309.409	0	↓ MOL2 SDF SMILES Flexibase

13672605

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.44	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	110	0.44	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	110	0.44	Binding ≤ 10μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	110	0.44	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)	3.16	5.75	-17.23	1	3	0	54	298.382	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.75	-42.74	1	3	-1	60	297.374	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.92	-20.95	1	3	0	54	298.382	1	↓ MOL2 SDF SMILES Flexibase

13681688

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	320	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	320	0.38	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)	3.70	7.78	-10.36	1	3	0	47	328.452	3	↓ MOL2 SDF SMILES Flexibase

13681813

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	300	0.35	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)	3.54	10.3	-14.57	1	4	0	64	356.462	4	↓ MOL2 SDF SMILES Flexibase

13681816

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	300	0.35	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)	3.54	10.25	-14.67	1	4	0	64	356.462	4	↓ MOL2 SDF SMILES Flexibase

13681819

Analogs

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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)	2.86	8.39	-58.09	1	4	-1	77	327.4	2	↓ MOL2 SDF SMILES Flexibase

13681822

Analogs

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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)	2.86	8.36	-57.79	1	4	-1	77	327.4	2	↓ MOL2 SDF SMILES Flexibase

13681825

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	380	0.30	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)	3.10	8.52	-17.2	2	5	0	76	411.542	4	↓ MOL2 SDF SMILES Flexibase

13681828

Analogs

34479962
37865556
37865557
37865558

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	380	0.30	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)	3.10	8.5	-17.05	2	5	0	76	411.542	4	↓ MOL2 SDF SMILES Flexibase

13681831

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	380	0.30	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)	3.10	8.57	-16.3	2	5	0	76	411.542	4	↓ MOL2 SDF SMILES Flexibase

13681834

Analogs

37865556
37865557
37865558

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	380	0.30	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)	3.10	8.55	-17.52	2	5	0	76	411.542	4	↓ MOL2 SDF SMILES Flexibase

13681837

Analogs

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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)	3.34	10.37	-17.51	1	4	0	58	369.505	3	↓ MOL2 SDF SMILES Flexibase

13681840

Analogs

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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)	3.34	10.32	-17.76	1	4	0	58	369.505	3	↓ MOL2 SDF SMILES Flexibase

13681842

Analogs

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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)	3.39	9.02	-16.91	2	4	0	66	369.505	3	↓ MOL2 SDF SMILES Flexibase

13681843

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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)	3.39	9	-17.04	2	4	0	66	369.505	3	↓ MOL2 SDF SMILES Flexibase

13681846

Analogs

37865554
37865555

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	1500	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)	2.72	7.41	-17.33	2	4	0	66	341.451	2	↓ MOL2 SDF SMILES Flexibase

13681850

Analogs

37865554
37865555

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Popular Name: DNC006163 DNC006163

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	1500	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)	2.72	7.36	-17.47	2	4	0	66	341.451	2	↓ MOL2 SDF SMILES Flexibase

13681853

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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)	3.72	11.28	-17.17	1	4	0	58	383.532	4	↓ MOL2 SDF SMILES Flexibase

13681856

Analogs

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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)	3.72	11.22	-17.14	1	4	0	58	383.532	4	↓ MOL2 SDF SMILES Flexibase

13681859

Analogs

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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)	3.10	8.23	-17.01	2	4	0	66	355.478	3	↓ MOL2 SDF SMILES Flexibase

13681862

Analogs

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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)	3.10	8.2	-17.24	2	4	0	66	355.478	3	↓ MOL2 SDF SMILES Flexibase

13681865

Analogs

40812363
40812365
40812367

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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)	3.38	9.38	-16.73	2	5	0	80	407.51	4	↓ MOL2 SDF SMILES Flexibase

13681868

Analogs

40812363
40812365
40812367

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Popular Name: DNC006160 DNC006160

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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)	3.38	9.36	-17.76	2	5	0	80	407.51	4	↓ MOL2 SDF SMILES Flexibase

13681871

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.34	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	37	0.34	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	37	0.34	Binding ≤ 10μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	37	0.34	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)	2.88	9.45	-17.26	2	5	0	79	418.537	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.73	-48.75	3	5	1	81	419.545	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11263
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 = 11263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11263&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": "11263"        

    });
</script>

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