ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64540393

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	17	0.45	Binding ≤ 1μM
5HT4R_CAVPO	O70528	Serotonin 4 (5-HT4) Receptor, Guinea Pig	0.334	0.55	Binding ≤ 1μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	17	0.45	Binding ≤ 10μM
5HT4R_CAVPO	O70528	Serotonin 4 (5-HT4) Receptor, Guinea Pig	0.334	0.55	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)	4.10	8.89	-42.86	3	5	1	66	339.431	9	↓ MOL2 SDF SMILES Flexibase

64540681

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	11	0.45	Binding ≤ 1μM
5HT4R_CAVPO	O70528	Serotonin 4 (5-HT4) Receptor, Guinea Pig	0.215	0.54	Binding ≤ 1μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	11	0.45	Binding ≤ 10μM
5HT4R_CAVPO	O70528	Serotonin 4 (5-HT4) Receptor, Guinea Pig	0.215	0.54	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)	4.12	9.8	-42.37	3	5	1	66	353.458	10	↓ MOL2 SDF SMILES Flexibase

64540752

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	17	0.49	Binding ≤ 1μM
5HT4R_CAVPO	O70528	Serotonin 4 (5-HT4) Receptor, Guinea Pig	0.901	0.58	Binding ≤ 1μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	17	0.49	Binding ≤ 10μM
5HT4R_CAVPO	O70528	Serotonin 4 (5-HT4) Receptor, Guinea Pig	0.901	0.58	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)	3.26	7.94	-40.2	3	5	1	66	307.414	7	↓ MOL2 SDF SMILES Flexibase

64540753

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	12	0.46	Binding ≤ 1μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	12	0.46	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)	4.32	9.51	-41.43	3	5	1	66	335.468	9	↓ MOL2 SDF SMILES Flexibase

64548965

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	50	0.44	Binding ≤ 1μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	50	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)	3.49	9.38	-42.53	3	5	1	66	321.441	8	↓ MOL2 SDF SMILES Flexibase

64548966

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5686	0.32	Binding ≤ 10μM
5HT2B-3-E	Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2861	0.34	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	3511	0.33	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1095	0.36	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	2579	0.34	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4058	0.33	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4228	0.33	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	989	0.37	Binding ≤ 10μM
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	4407	0.33	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6272	0.32	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1272	0.36	Binding ≤ 10μM
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1649	0.35	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	211	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	989	0.37	Binding ≤ 1μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	2.4	0.52	Binding ≤ 1μM
5HT4R_CAVPO	O70528	Serotonin 4 (5-HT4) Receptor, Guinea Pig	0.738	0.56	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	211	0.41	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	4228	0.33	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	989	0.37	Binding ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	4407	0.33	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	6272	0.32	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	1272	0.36	Binding ≤ 10μM
HRH3_CAVPO	Q9JI35	Histamine H3 Receptor, Guinea Pig	1649	0.35	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	1095	0.36	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	2579	0.34	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	4058	0.33	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	5686	0.32	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	2861	0.34	Binding ≤ 10μM
5HT3A_HUMAN	P46098	Serotonin 3a (5-HT3a) Receptor, Human	3511	0.33	Binding ≤ 10μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	2.4	0.52	Binding ≤ 10μM
5HT4R_CAVPO	O70528	Serotonin 4 (5-HT4) Receptor, Guinea Pig	0.738	0.56	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	211	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)	3.82	8.72	-40.95	3	5	1	66	321.441	8	↓ MOL2 SDF SMILES Flexibase

69780245

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)	2.90	11.35	-47.73	1	6	1	81	331.392	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	9.18	-11.54	0	6	0	80	330.384	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366904
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 = 366904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366904&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": "366904"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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