ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

213

Analogs

29230271
29230278

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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)	4.44	1.75	-45.69	1	2	1	13	323.243	2	↓ MOL2 SDF SMILES Flexibase

549

Analogs

1565207
19796033
19796035
32233028
32233030

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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)	2.55	8.1	-38.73	3	2	1	30	239.342	1	↓ MOL2 SDF SMILES Flexibase

13675869

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	565	0.49	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	3620	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	565	0.49	Binding ≤ 1μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	1257	0.46	Binding ≤ 10μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	1257	0.46	Binding ≤ 10μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	1257	0.46	Binding ≤ 10μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	1257	0.46	Binding ≤ 10μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	1257	0.46	Binding ≤ 10μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	1257	0.46	Binding ≤ 10μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	1257	0.46	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	3620	0.42	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	3620	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)	3.24	5.6	-51.39	3	2	1	37	260.744	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	4.9	-43.88	1	2	-1	35	258.728	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.35	-72.44	2	2	0	40	259.736	1	↓ MOL2 SDF SMILES Flexibase

13675870

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	565	0.49	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	1257	0.46	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	3620	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	565	0.49	Binding ≤ 1μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	1257	0.46	Binding ≤ 10μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	1257	0.46	Binding ≤ 10μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	1257	0.46	Binding ≤ 10μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	1257	0.46	Binding ≤ 10μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	1257	0.46	Binding ≤ 10μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	1257	0.46	Binding ≤ 10μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	1257	0.46	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	3620	0.42	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	3620	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)	3.24	4.28	-5.37	2	2	0	32	259.736	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	4.94	-45.82	1	2	-1	35	258.728	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.33	-72.42	2	2	0	40	259.736	1	↓ MOL2 SDF SMILES Flexibase

13675872

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	522	0.46	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	522	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	205	0.49	Binding ≤ 1μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	205	0.49	Binding ≤ 1μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	205	0.49	Binding ≤ 1μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	205	0.49	Binding ≤ 1μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	205	0.49	Binding ≤ 1μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	205	0.49	Binding ≤ 1μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	205	0.49	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	174	0.50	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	522	0.46	Binding ≤ 1μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	205	0.49	Binding ≤ 10μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	205	0.49	Binding ≤ 10μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	205	0.49	Binding ≤ 10μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	205	0.49	Binding ≤ 10μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	205	0.49	Binding ≤ 10μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	205	0.49	Binding ≤ 10μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	205	0.49	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	174	0.50	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	522	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)	3.48	5.44	-6.6	1	2	0	23	273.763	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	6.22	-44.45	0	2	-1	26	272.755	1	↓ MOL2 SDF SMILES Flexibase

13675874

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	522	0.46	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	205	0.49	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	522	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	205	0.49	Binding ≤ 1μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	205	0.49	Binding ≤ 1μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	205	0.49	Binding ≤ 1μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	205	0.49	Binding ≤ 1μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	205	0.49	Binding ≤ 1μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	205	0.49	Binding ≤ 1μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	205	0.49	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	174	0.50	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	522	0.46	Binding ≤ 1μM
ADCY2_RAT	P26769	Adenylate Cyclase Type II, Rat	205	0.49	Binding ≤ 10μM
ADCY3_RAT	P21932	Adenylate Cyclase Type III, Rat	205	0.49	Binding ≤ 10μM
ADCY4_RAT	P26770	Adenylate Cyclase Type IV, Rat	205	0.49	Binding ≤ 10μM
ADCY5_RAT	Q04400	Adenylate Cyclase Type V, Rat	205	0.49	Binding ≤ 10μM
ADCY6_RAT	Q03343	Adenylate Cyclase Type VI, Rat	205	0.49	Binding ≤ 10μM
Q8CFM9_RAT	Q8CFM9	Adenylate Cyclase Type VII, Rat	205	0.49	Binding ≤ 10μM
ADCY8_RAT	P40146	Adenylate Cyclase Type VIII, Rat	205	0.49	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	174	0.50	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	522	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)	3.48	5.44	-6.6	1	2	0	23	273.763	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	6.23	-44.47	0	2	-1	26	272.755	1	↓ MOL2 SDF SMILES Flexibase

38600688

Analogs

13892812

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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)	2.08	5.77	-6.35	1	2	0	23	263.34	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 171
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 = 171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=171&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": "171"        

    });
</script>

ZINC 12

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