ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36113884

Analogs

23360565

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	2600	0.24	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	155	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	155	0.29	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	4.4	0.35	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	2600	0.24	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	155	0.29	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	4.4	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)	3.02	13.17	-123.33	3	9	2	95	453.591	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	9.77	-64.06	1	9	0	100	451.575	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	8.63	-16.11	1	9	0	92	451.575	8	↓ MOL2 SDF SMILES Flexibase

36124139

Analogs

23360565

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	262	0.30	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	262	0.30	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	4	0.38	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	262	0.30	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	4	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)	2.27	12.09	-122.42	3	9	2	95	425.537	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	7.41	-16.97	1	9	0	92	423.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	8.83	-39.33	1	9	0	100	423.521	6	↓ MOL2 SDF SMILES Flexibase

36126810

Analogs

23360565

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	940	0.27	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	160	0.31	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	600	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	940	0.27	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	160	0.31	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3.7	0.38	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	600	0.28	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	940	0.27	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	160	0.31	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3.7	0.38	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	600	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)	2.27	12.15	-123.22	3	9	2	95	425.537	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	7.34	-16.6	1	9	0	92	423.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	8.88	-39.75	1	9	0	100	423.521	6	↓ MOL2 SDF SMILES Flexibase

23360565

Analogs

23360571
36113884
36124139
36126810

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	270	0.30	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	270	0.30	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3.8	0.38	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	270	0.30	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3.8	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)	2.40	8.62	-56.59	3	9	1	106	424.529	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	10.15	-98.16	3	9	1	113	424.529	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	7.6	-67.48	2	9	0	112	423.521	7	↓ MOL2 SDF SMILES Flexibase

23360571

Analogs

36113884
36124139
36126810
23360565

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	370	0.29	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	37	0.34	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	420	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	370	0.29	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	37	0.34	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	2.5	0.39	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	420	0.29	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	370	0.29	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	37	0.34	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	2.5	0.39	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	420	0.29	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)	2.40	8.37	-53.82	3	9	1	106	424.529	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	9.97	-98.03	3	9	1	113	424.529	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	7.53	-69.14	2	9	0	112	423.521	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 55569
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 = 55569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55569&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": "55569"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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