ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13672616

Analogs

36177119

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Popular Name: dimethylBLAHol dimethylBLAHol

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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	2750	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	2750	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)	3.94	7.94	-9.39	1	3	0	38	308.425	0	↓ MOL2 SDF SMILES Flexibase

13672618

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)	5.06	10.33	-8.23	1	3	0	38	350.506	2	↓ MOL2 SDF SMILES Flexibase

13672620

Analogs

36177105

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Popular Name: methyl methyl

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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	920	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	920	0.31	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	920	0.31	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)	3.80	8.97	-15.78	1	5	0	64	366.461	3	↓ MOL2 SDF SMILES Flexibase

13672622

Analogs

36177109

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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	530	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	530	0.34	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	530	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)	3.92	7.82	-9.02	1	4	0	47	352.478	3	↓ MOL2 SDF SMILES Flexibase

13672624

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	730	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	730	0.33	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	730	0.33	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)	3.39	9.27	-11.54	1	4	0	62	347.462	2	↓ MOL2 SDF SMILES Flexibase

13672634

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)	5.00	7.59	-6.75	2	3	0	49	362.395	1	↓ MOL2 SDF SMILES Flexibase

13672636

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	1850	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	1850	0.30	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)	4.31	8.18	-8.61	2	5	0	75	366.461	3	↓ MOL2 SDF SMILES Flexibase

13672637

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)	3.68	6.21	-48.75	2	5	-1	89	337.399	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	6.35	-46.12	3	5	0	90	338.407	1	↓ MOL2 SDF SMILES Flexibase

13672641

Analogs

40810750

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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)	3.30	4.87	-11.94	3	5	0	78	351.45	1	↓ MOL2 SDF SMILES Flexibase

13672643

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)	3.97	6.54	-11.34	3	5	0	78	379.504	2	↓ MOL2 SDF SMILES Flexibase

13672645

Analogs

40763478

Draw Identity 99% 90% 80% 70%

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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)	3.92	7.59	-11.64	2	5	0	69	379.504	2	↓ MOL2 SDF SMILES Flexibase

13672647

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)	3.67	5.97	-11.65	3	6	0	87	421.541	3	↓ MOL2 SDF SMILES Flexibase

13672651

Analogs

36177115

Draw Identity 99% 90% 80% 70%

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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	2300	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	2300	0.25	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)	3.92	8.12	-11.68	3	6	0	83	430.552	3	↓ MOL2 SDF SMILES Flexibase

13672655

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)	3.45	5.64	-13.07	3	7	0	104	443.551	3	↓ MOL2 SDF SMILES Flexibase

13672657

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	780	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	780	0.27	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	780	0.27	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)	3.46	6.97	-12.44	3	6	0	91	428.536	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	7.2	-42.21	4	6	1	92	429.544	3	↓ MOL2 SDF SMILES Flexibase

13672659

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	880	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	880	0.26	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	880	0.26	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)	3.53	6.9	-12.58	3	6	0	91	428.536	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	7.13	-39.59	4	6	1	92	429.544	3	↓ MOL2 SDF SMILES Flexibase

13672661

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	300	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	300	0.28	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	300	0.28	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)	3.87	7.72	-15.26	3	6	0	91	442.563	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	7.95	-41.9	4	6	1	92	443.571	4	↓ MOL2 SDF SMILES Flexibase

40548236

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)	5.06	10.26	-8.64	1	3	0	38	350.506	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151042
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 = 151042 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151042&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": "151042"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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