ZINC 12

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Query Details

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ZINC Item

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13672178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007580 DNC007580

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	659	0.43	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	91	0.49	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	551	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	659	0.43	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	69.2	0.50	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	331	0.45	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	551	0.44	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	659	0.43	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	69.2	0.50	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	331	0.45	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	551	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)	3.01	7.24	-11.05	2	4	0	57	260.3	1	↓ MOL2 SDF SMILES Flexibase

13672180

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	86	0.47	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	5750	0.35	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	309	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	86.1	0.47	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	309	0.43	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	86.1	0.47	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	5750	0.35	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	309	0.43	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)	3.66	7.75	-9.05	2	4	0	57	294.745	1	↓ MOL2 SDF SMILES Flexibase

13672182

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	520	0.42	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1600	0.39	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	3600	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	520	0.42	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	520	0.42	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	1600	0.39	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	3600	0.36	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)	3.62	8.2	-10.16	2	4	0	57	274.327	1	↓ MOL2 SDF SMILES Flexibase

13672183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007582 DNC007582

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	21	0.51	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3750	0.36	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	99	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	21	0.51	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	129	0.46	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	228	0.44	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	99.3	0.47	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	21	0.51	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	129	0.46	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	228	0.44	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	99.3	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)	3.64	7.89	-10.99	2	4	0	57	274.327	1	↓ MOL2 SDF SMILES Flexibase

13672185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007581 DNC007581

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	45	0.49	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	329	0.43	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	188	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	45	0.49	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	215	0.44	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	329	0.43	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	188	0.45	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	45	0.49	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	215	0.44	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	329	0.43	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	188	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)	3.45	7.91	-10.76	2	4	0	57	274.327	1	↓ MOL2 SDF SMILES Flexibase

13672187

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	110	0.46	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	50	0.49	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	788	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	110	0.46	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	49.5	0.49	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	788	0.41	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	110	0.46	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	49.5	0.49	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	788	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)	3.36	7.3	-9.82	2	4	0	57	278.29	1	↓ MOL2 SDF SMILES Flexibase

13672189

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	40	0.47	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3700	0.35	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	90	0.45	Binding ≤ 10μM
AA3R-1-E	Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	40	0.47	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	238	0.42	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	90.2	0.45	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	40	0.47	Binding ≤ 10μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	238	0.42	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	1060	0.38	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	90.2	0.45	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	90.2	0.45	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)	3.06	6.54	-11.75	2	5	0	66	290.326	2	↓ MOL2 SDF SMILES Flexibase

13672190

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2290	0.38	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	150	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	150	0.45	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	2290	0.38	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	150	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)	3.68	7.76	-10.26	2	4	0	57	294.745	1	↓ MOL2 SDF SMILES Flexibase

13672211

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	76	0.43	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2400	0.34	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	48	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	75.9	0.43	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	48.2	0.45	Binding ≤ 1μM
AA1R_BOVIN	P28190	Adenosine A1 Receptor, Bovin	75.9	0.43	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	2400	0.34	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	48.2	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)	2.74	8.83	-17.83	1	5	0	60	302.337	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150835
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 = 150835 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150835&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": "150835"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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