ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A1-3-E	Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.53	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.53	ADME/T ≤ 10μM
CP1B1-3-E	Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	690	0.38	ADME/T ≤ 10μM
Z102306-1-O	Aorta (cluster #1 Of 6), Other	Other	930	0.37	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)	2.82	8.65	-11.93	1	4	0	39	303.365	0	↓ MOL2 SDF SMILES Flexibase

13434330

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A1-3-E	Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.52	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5630	0.32	ADME/T ≤ 10μM
CP1B1-3-E	Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	330	0.39	ADME/T ≤ 10μM
Z102306-1-O	Aorta (cluster #1 Of 6), Other	Other	7780	0.31	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)	-0.43	10.32	-28.94	1	4	1	42	302.357	0	↓ MOL2 SDF SMILES Flexibase

898237

Analogs

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Popular Name: Rutaecarpine Rutaecarpine

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	8700	0.32	Binding ≤ 10μM
PGH2-8-E	Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic	Eukaryotes	300	0.42	Binding ≤ 10μM
CP1A1-3-E	Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	260	0.42	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.54	ADME/T ≤ 10μM
CP1B1-3-E	Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	55	0.46	ADME/T ≤ 10μM
Z102306-1-O	Aorta (cluster #1 Of 6), Other	Other	1750	0.37	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)	3.24	8.38	-10.18	1	4	0	51	287.322	0	↓ MOL2 SDF SMILES Flexibase

784580

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A1-3-E	Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1780	0.34	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2920	0.32	ADME/T ≤ 10μM
CP1B1-3-E	Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	84	0.41	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)	3.27	7.66	-10.95	1	5	0	60	317.348	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CP1B1-3-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 'CP1B1-3-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CP1B1-3-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": "CP1B1-3-E",        
        "target.type": "A10"        

    });
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