ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36126911

Analogs

3928011
3928010

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	150	0.37	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.46	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	3000	0.30	Binding ≤ 10μM
PGH2-8-E	Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic	Eukaryotes	3000	0.30	Binding ≤ 10μM
SC6A4-2-E	Serotonin Transporter (cluster #2 Of 4), Eukaryotic	Eukaryotes	2000	0.31	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.29	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2500	0.30	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR_RAT	P07943	Aldose Reductase, Rat	150	0.37	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	2.6	0.46	Binding ≤ 1μM
ALDR_RAT	P07943	Aldose Reductase, Rat	150	0.37	Binding ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	3000	0.30	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	3000	0.30	Binding ≤ 10μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	2.6	0.46	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	2000	0.31	Binding ≤ 10μM
CP2CJ_HUMAN	P33261	Cytochrome P450 2C19, Human	2500	0.30	ADME/T ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	5000	0.29	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)	4.48	13.24	-49.97	0	4	-1	58	343.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.48	13.59	-62.19	1	4	0	59	344.414	3	↓ MOL2 SDF SMILES Flexibase

36126913

Analogs

3928011

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.44	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	400	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	400	0.34	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	8	0.44	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	400	0.34	Binding ≤ 10μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	8	0.44	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)	4.73	12.91	-46.95	0	4	-1	58	363.824	3	↓ MOL2 SDF SMILES Flexibase

36126993

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	7.1	0.44	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	7.1	0.44	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)	4.20	12.49	-47.9	0	4	-1	58	347.369	3	↓ MOL2 SDF SMILES Flexibase

36126995

Analogs

3928011

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	50	0.38	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	50	0.38	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)	4.34	11.53	-46.7	0	5	-1	67	379.823	4	↓ MOL2 SDF SMILES Flexibase

36126997

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	11	0.41	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	11	0.41	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)	4.09	11.76	-51.06	0	5	-1	67	359.405	4	↓ MOL2 SDF SMILES Flexibase

36127000

Analogs

3928011

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	2.3	0.47	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	2.3	0.47	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)	4.71	13	-47.54	0	4	-1	58	363.824	3	↓ MOL2 SDF SMILES Flexibase

36127002

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	68	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	68	0.35	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	68	0.35	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)	4.95	13.38	-51.24	0	4	-1	58	397.376	4	↓ MOL2 SDF SMILES Flexibase

36127004

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	5.4	0.40	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	5.4	0.40	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)	4.95	13.39	-47.05	0	4	-1	58	397.376	4	↓ MOL2 SDF SMILES Flexibase

36127006

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	6	0.40	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	6	0.40	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)	4.93	13.59	-47.09	0	4	-1	58	397.376	4	↓ MOL2 SDF SMILES Flexibase

36127007

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	18	0.42	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	18	0.42	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)	4.52	13.02	-49.68	0	4	-1	58	343.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	13.41	-58.54	1	4	0	59	344.414	3	↓ MOL2 SDF SMILES Flexibase

36127010

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	23	0.37	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	23	0.37	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)	3.34	10.3	-54.56	0	6	-1	92	407.471	4	↓ MOL2 SDF SMILES Flexibase

36127012

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	18	0.40	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	18	0.40	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)	3.79	12.89	-47.97	0	5	-1	82	354.389	3	↓ MOL2 SDF SMILES Flexibase

36127014

Analogs

3928011

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	125	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	125	0.37	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	125	0.37	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)	4.73	12.88	-47.23	0	4	-1	58	363.824	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62067
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 = 62067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=62067&filter.purchasability=annotated

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<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": "62067"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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