ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

4097343

Analogs

4097344
3830973
3830974
3830975

Draw Identity 99% 90% 80% 70%

Popular Name: Itraconazole Itraconazole

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.16	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.16	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.18	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	31	0.21	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	1010	0.17	Binding ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	370	0.18	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	2930	0.16	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	4210	0.15	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	400	0.18	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	1410	0.17	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	3740	0.16	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	980	0.17	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)	5.32	-1.71	-21.17	0	12	0	104	705.647	11	↓ MOL2 SDF SMILES Flexibase

4097344

Analogs

4097343

Draw Identity 99% 90% 80% 70%

Popular Name: Itraconazole Itraconazole

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.16	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.16	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.18	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	31	0.21	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	1010	0.17	Binding ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	370	0.18	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	2930	0.16	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	4210	0.15	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	400	0.18	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	1410	0.17	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	3740	0.16	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	980	0.17	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)	5.32	-1.71	-21.17	0	12	0	104	705.647	11	↓ MOL2 SDF SMILES Flexibase

607971

Analogs

643055
896740
3872945
3944782
596881

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 52 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	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

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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:

target.name = Z50046-1-O
target.type = F10
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 'Z50046-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50046-1-O&target.type=F10&filter.purchasability=purchasable

Embed Link to Results

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        "target.name": "Z50046-1-O",        
        "target.type": "F10"        

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