ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36144234

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B-1-E	Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic	Eukaryotes	17	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	150	0.29	Binding ≤ 1μM
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	150	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)	6.80	16.91	-55.23	0	6	-1	85	455.571	18	↓ MOL2 SDF SMILES Flexibase

36144245

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B-1-E	Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	50	0.32	Binding ≤ 1μM
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	50	0.32	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)	7.26	16.13	-65.71	0	6	-1	85	441.544	17	↓ MOL2 SDF SMILES Flexibase

36144247

Analogs

36144283
14141517

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B-1-E	Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic	Eukaryotes	26	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	26	0.31	Binding ≤ 1μM
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	26	0.31	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)	8.26	17.7	-57.63	0	6	-1	85	469.598	19	↓ MOL2 SDF SMILES Flexibase

36144253

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B-1-E	Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic	Eukaryotes	7400	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	74	0.29	Binding ≤ 1μM
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	74	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)	6.87	15.88	-59.08	0	7	-1	94	471.57	18	↓ MOL2 SDF SMILES Flexibase

36144263

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B-1-E	Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	120	0.28	Binding ≤ 1μM
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	120	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)	7.17	17.32	-59.96	0	9	-1	131	486.541	18	↓ MOL2 SDF SMILES Flexibase

36144265

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B-1-E	Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	200	0.28	Binding ≤ 1μM
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	200	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)	6.65	16.41	-62.26	0	7	-1	94	471.57	19	↓ MOL2 SDF SMILES Flexibase

36144272

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B-1-E	Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	60	0.31	Binding ≤ 1μM
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	60	0.31	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)	6.77	16.91	-60.67	0	6	-1	85	455.571	18	↓ MOL2 SDF SMILES Flexibase

36144283

Analogs

36144247

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
PA24B-1-E	Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	410	0.30	Binding ≤ 1μM
PA24B_HUMAN	P0C869	Phospholipase A2 Group 1VB, Human	410	0.30	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)	6.27	14.58	-57.77	0	6	-1	85	413.49	15	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68929
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 = 68929 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68929&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": "68929"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results