ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.52	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)	2.71	1.53	-11.72	0	6	0	61	324.775	3	↓ MOL2 SDF SMILES Flexibase

3791538

Analogs

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Popular Name: Vorozole Vorozole

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	44	0.45	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)	2.71	1.53	-11.69	0	6	0	61	324.775	3	↓ MOL2 SDF SMILES Flexibase

6321960

Analogs

5488782
5490117

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Vendors

Florida Heterocyclic Compounds
- 5054
Ambinter
- Amb10555231

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	19	0.51	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)	5.24	-1.54	-6.86	1	2	0	33	336.243	3	↓ MOL2 SDF SMILES Flexibase

4716437

Analogs

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	150	0.43	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)	4.64	8.15	-5.94	1	2	0	33	330.214	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	8.71	-37.43	2	2	1	34	331.222	3	↓ MOL2 SDF SMILES Flexibase

4099030

Analogs

4099031
4099015
4099016

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Popular Name: fenarimol fenarimol

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4100	0.34	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)	3.72	8.29	-5.35	1	3	0	46	331.202	3	↓ MOL2 SDF SMILES Flexibase

4099031

Analogs

4099015
4099016

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Popular Name: fenarimol fenarimol

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4100	0.34	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)	3.72	8.05	-6.53	1	3	0	46	331.202	3	↓ MOL2 SDF SMILES Flexibase

5882972

Analogs

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Vendors

NCI Plated 2007
- 626917

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	55	0.48	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)	4.34	0.96	-6.25	0	2	0	25	315.203	3	↓ MOL2 SDF SMILES Flexibase

4716448

Analogs

5162551
4213455

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	84	0.45	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)	4.59	-0.63	-5.93	1	2	0	33	330.214	3	↓ MOL2 SDF SMILES Flexibase

4984210

Analogs

31992538
31992540

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	125	0.54	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)	3.17	2.4	-6.24	0	2	0	17	234.302	3	↓ MOL2 SDF SMILES Flexibase

6321961

Analogs

42947277
42947280
5487634
5489582

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	9	0.56	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)	3.99	1.45	-5.78	0	3	0	30	304.18	3	↓ MOL2 SDF SMILES Flexibase

19366603

Analogs

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And 10 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1930	0.38	Binding ≤ 10μM
CP2D6-3-E	Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic	Eukaryotes	7300	0.34	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)	4.17	8.71	-45.39	2	2	1	20	322.259	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	7.3	-2.76	1	2	0	15	321.251	3	↓ MOL2 SDF SMILES Flexibase

1530855

Analogs

1530856

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And 35 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6200	0.43	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)	0.76	2.15	-10.17	3	4	0	72	232.283	2	↓ MOL2 SDF SMILES Flexibase

1530856

Analogs

1530855

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And 36 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6200	0.43	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)	0.76	2.19	-10.22	3	4	0	72	232.283	2	↓ MOL2 SDF SMILES Flexibase

607971

Analogs

643055
896740
3872945
3944782
596881

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And 52 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	5	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	243	0.37	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM
GRM6-2-E	Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6500	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	851	0.34	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	400	0.36	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	2	0.49	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	790	0.34	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	1400	0.33	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	30	0.42	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1900	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.37	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	120	0.39	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	330	0.36	Functional ≤ 10μM
Z50459-2-O	Leishmania Donovani (cluster #2 Of 8), Other	Other	6000	0.29	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)	5.72	14.15	-35.65	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.63	-6.4	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

896740

Analogs

3944782
596881

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And 50 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	5	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	243	0.37	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM
GRM6-2-E	Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6500	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	851	0.34	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	400	0.36	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	2	0.49	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	790	0.34	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	1400	0.33	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	30	0.42	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1900	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.37	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	120	0.39	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	330	0.36	Functional ≤ 10μM
Z50459-2-O	Leishmania Donovani (cluster #2 Of 8), Other	Other	6000	0.29	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)	5.72	13.6	-35.01	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.09	-6.46	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = CP19A_RAT
anotation.type = B10
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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CP19A\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "annotation.name": "CP19A_RAT"        

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