ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic	Eukaryotes	3600	0.69	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2000	0.73	Binding ≤ 10μM
PGH2-2-E	Cyclooxygenase-2 (cluster #2 Of 8), Eukaryotic	Eukaryotes	2000	0.73	Binding ≤ 10μM
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3200	0.70	ADME/T ≤ 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)	2.88	3.98	-5.13	1	1	0	20	144.173	0	↓ MOL2 SDF SMILES Flexibase

1575722

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2300	0.66	ADME/T ≤ 10μM
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5500	0.61	ADME/T ≤ 10μM
CP2A6-5-E	Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic	Eukaryotes	2500	0.65	ADME/T ≤ 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)	4.41	7.61	-2.8	0	0	0	0	197.064	0	↓ MOL2 SDF SMILES Flexibase

1758808

Analogs

1530818

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Popular Name: pyrene pyrene

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A1-2-E	Cytochrome P450 1A1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	41	0.65	ADME/T ≤ 10μM
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7	0.71	ADME/T ≤ 10μM
CP1B1-2-E	Cytochrome P450 1B1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.76	ADME/T ≤ 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)	4.88	9.9	-7.64	0	0	0	0	202.256	0	↓ MOL2 SDF SMILES Flexibase

1690839

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3600	0.64	ADME/T ≤ 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)	3.95	7.83	-3.88	0	0	0	0	156.228	0	↓ MOL2 SDF SMILES Flexibase

1694147

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7900	0.60	ADME/T ≤ 10μM
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9908	0.58	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	8300	0.59	ADME/T ≤ 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)	3.95	7.95	-3.78	0	0	0	0	156.228	0	↓ MOL2 SDF SMILES Flexibase

1690445

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7500	0.60	ADME/T ≤ 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)	3.97	7.95	-3.75	0	0	0	0	156.228	0	↓ MOL2 SDF SMILES Flexibase

1689808

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5500	0.61	ADME/T ≤ 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)	3.95	7.84	-3.9	0	0	0	0	156.228	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CP1A2-2-E
target.type = A10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CP1A2-2-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CP1A2-2-E&target.type=A10&filter.purchasability=purchasable

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', {
        "target.name": "CP1A2-2-E",        
        "target.type": "A10"        

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