ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36161664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	0.81	0.39	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	0.81	0.39	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)	3.34	8.65	-24.79	2	6	0	85	470.394	9	↓ MOL2 SDF SMILES Flexibase

36161669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	0.54	0.42	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	0.54	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)	3.33	8.68	-19.82	2	6	0	85	471.287	8	↓ MOL2 SDF SMILES Flexibase

36161675

Analogs

38481383

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	0.13	0.41	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	0.13	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)	3.90	9.48	-34.11	2	6	0	85	484.421	9	↓ MOL2 SDF SMILES Flexibase

36161679

Analogs

35090731

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	0.68	0.36	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	0.68	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)	4.27	9.64	-24.89	2	6	0	85	520.401	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	7.46	-49.53	1	6	-1	91	519.393	9	↓ MOL2 SDF SMILES Flexibase

36161692

Analogs

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.44	0.38	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.44	0.38	Binding ≤ 10μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	7.3	0.35	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)	4.69	8.71	-22.76	2	4	0	58	480.355	7	↓ MOL2 SDF SMILES Flexibase

13681595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	63	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	63	0.33	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	63	0.33	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)	3.14	8.44	-25.12	2	6	0	85	434.414	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79211
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 = 79211 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79211&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": "79211"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results