ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	128	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	128	0.36	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	2	0.45	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	128	0.36	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	2	0.45	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)	3.30	8.84	-50.03	2	5	1	46	368.501	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.47	-13.82	1	5	0	45	367.493	8	↓ MOL2 SDF SMILES Flexibase

64549275

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1500	0.28	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2100	0.27	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	22	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	17	0.38	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	4.7	0.40	Binding ≤ 1μM
DRD1_PIG	P50130	Dopamine D1 Receptor, Pig	2100	0.27	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	17	0.38	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	4.7	0.40	Binding ≤ 10μM
5HT2A_PIG	P50129	Serotonin 2a (5-HT2a) Receptor, Pig	1500	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)	4.12	11.52	-45.16	2	5	1	46	396.555	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	9.31	-10.65	1	5	0	45	395.547	8	↓ MOL2 SDF SMILES Flexibase

64549276

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3600	0.26	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3200	0.27	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	28	0.36	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	99	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	86	0.34	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	28	0.36	Binding ≤ 1μM
DRD1_PIG	P50130	Dopamine D1 Receptor, Pig	3200	0.27	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	86	0.34	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	28	0.36	Binding ≤ 10μM
5HT2A_PIG	P50129	Serotonin 2a (5-HT2a) Receptor, Pig	3600	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)	4.94	13.73	-46.18	2	4	1	37	394.583	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	11.5	-8.67	1	4	0	36	393.575	7	↓ MOL2 SDF SMILES Flexibase

66166620

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AP2S1-1-E	AP-2 Complex Subunit Sigma (cluster #1 Of 1), Eukaryotic	Eukaryotes	660	0.28	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1400	0.26	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	4780	0.24	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	27	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AP2S1_RAT	P62744	AP-2 Complex Subunit Sigma, Rat	660	0.28	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	27.1	0.34	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.1	0.40	Binding ≤ 1μM
AP2S1_RAT	P62744	AP-2 Complex Subunit Sigma, Rat	660	0.28	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	27.1	0.34	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.1	0.40	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	1400	0.26	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	4780	0.24	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)	3.65	10.55	-48.92	2	6	1	55	430.544	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.35	-14.04	1	6	0	54	429.536	11	↓ MOL2 SDF SMILES Flexibase

41527552

Analogs

34985694
32067327

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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	9.28	-58.78	3	6	1	66	395.527	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	7.07	-21.73	2	6	0	65	394.519	8	↓ MOL2 SDF SMILES Flexibase

41532947

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)	3.32	9.67	-51.98	2	5	1	46	368.501	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	7.47	-13.48	1	5	0	45	367.493	8	↓ MOL2 SDF SMILES Flexibase

41571329

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)	3.55	10.5	-53.44	2	4	1	37	374.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.28	-12.61	1	4	0	36	373.447	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223708
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 = 223708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "223708"        

    });
</script>

ZINC 12

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