ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

2080748

Analogs

8384117

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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	4.14	-19.42	0	12	0	166	473.419	9	↓ MOL2 SDF SMILES Flexibase

66066269

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	500	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)	2.46	6.62	-16.17	1	7	0	116	377.381	4	↓ MOL2 SDF SMILES Flexibase

66066336

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	550	0.30	Binding ≤ 1μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	2200	0.27	Binding ≤ 10μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	550	0.30	Binding ≤ 10μM
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	40	0.36	Functional ≤ 10μM
ERR2_HUMAN	O95718	Estrogen-related Receptor Beta, Human	1600	0.28	Functional ≤ 10μM
ERR3_HUMAN	P62508	Estrogen-related Receptor Gamma, Human	2800	0.27	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)	3.60	7.25	-13.48	1	6	0	92	420.368	5	↓ MOL2 SDF SMILES Flexibase

66066337

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	68	0.37	Functional ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	1900	0.30	ADME/T ≤ 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	6.85	-12.42	1	5	0	68	395.358	5	↓ MOL2 SDF SMILES Flexibase

66066338

Analogs

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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
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	9300	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	70	0.32	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)	4.10	7.98	-14.31	1	7	0	95	453.394	7	↓ MOL2 SDF SMILES Flexibase

66066633

Analogs

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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
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.35	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9800	0.23	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	1500	0.26	Functional ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	9800	0.23	ADME/T ≤ 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)	4.02	7.5	-14.38	1	7	0	95	453.394	7	↓ MOL2 SDF SMILES Flexibase

66066634

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	36	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)	4.74	7.87	-11.28	1	5	0	68	463.355	6	↓ MOL2 SDF SMILES Flexibase

66073621

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	720	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	720	0.32	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)	3.82	7.09	-13.55	1	5	0	83	390.342	4	↓ MOL2 SDF SMILES Flexibase

66073675

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	800	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)	4.19	7.9	-12.59	1	5	0	83	404.369	4	↓ MOL2 SDF SMILES Flexibase

66073676

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	350	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)	3.98	7.89	-13.95	1	6	0	92	434.395	6	↓ MOL2 SDF SMILES Flexibase

66073677

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	730	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	730	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)	3.80	6.6	-12.88	1	6	0	92	420.368	5	↓ MOL2 SDF SMILES Flexibase

66073678

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	1800	0.26	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)	3.39	6.92	-14.42	1	7	0	101	450.394	6	↓ MOL2 SDF SMILES Flexibase

66074470

Analogs

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	270	0.31	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)	3.81	8.05	-14.74	1	8	0	114	440.355	6	↓ MOL2 SDF SMILES Flexibase

66156884

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERR1_HUMAN	P11474	Estrogen-related Receptor Alpha, Human	1300	0.32	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)	3.38	6.6	-12.81	1	6	0	92	386.816	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230397
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 = 230397 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230397&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": "230397"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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