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

28823615

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MBTP1-1-E	Membrane-bound Transcription Factor Site-1 Protease (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.32	Binding ≤ 10μM
MBTP1-1-E	Membrane-bound Transcription Factor Site-1 Protease (cluster #1 Of 1), Eukaryotic	Eukaryotes	540	0.29	Binding ≤ 10μM
Z102280-1-O	Liver (cluster #1 Of 1), Other	Other	300	0.30	Functional ≤ 10μM
Z102342-1-O	Liver (cluster #1 Of 1), Other	Other	600	0.29	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	600	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)	3.18	11.57	-82.46	3	5	2	51	411.59	10	↓ MOL2 SDF SMILES Flexibase

3869685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quercetin Quercetin

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And 81 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	4000	0.34	Binding ≤ 10μM
AMPH-2-B	Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial	Bacteria	4000	0.34	Binding ≤ 10μM
MDH-1-B	Malate Dehydrogenase (cluster #1 Of 1), Bacterial	Bacteria	6000	0.33	Binding ≤ 10μM
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	9800	0.32	Binding ≤ 10μM
5NTD-1-E	5'-nucleotidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.47	Binding ≤ 10μM
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2470	0.36	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	6990	0.33	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7600	0.33	Binding ≤ 10μM
AK1A1-1-E	Aldehyde Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2320	0.36	Binding ≤ 10μM
AK1CL-1-E	Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.33	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2850	0.35	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
CAH1-12-E	Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic	Eukaryotes	2680	0.35	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9390	0.32	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	9030	0.32	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	5410	0.34	Binding ≤ 10μM
CAH2-15-E	Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic	Eukaryotes	2540	0.36	Binding ≤ 10μM
CAH3-6-E	Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic	Eukaryotes	8100	0.32	Binding ≤ 10μM
CAH4-14-E	Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic	Eukaryotes	7890	0.32	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6810	0.33	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	6170	0.33	Binding ≤ 10μM
CAH7-8-E	Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic	Eukaryotes	4840	0.34	Binding ≤ 10μM
CAH9-11-E	Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.40	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	12	0.50	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Binding ≤ 10μM
CSK21-2-E	Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
CSK2B-3-E	Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
DHB2-1-E	Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1540	0.37	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.35	Binding ≤ 10μM
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	440	0.40	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2200	0.36	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	500	0.40	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.36	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
P85B-2-E	PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PA21B-2-E	Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.47	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CB-1-E	PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CD-1-E	PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CG-1-E	PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	473	0.40	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	7100	0.33	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1200	0.38	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	10000	0.32	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	660	0.39	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4097	0.34	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.49	ADME/T ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	7500	0.33	Functional ≤ 10μM
Z102342-1-O	Liver (cluster #1 Of 1), Other	Other	6000	0.33	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	8900	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	8500	0.32	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	9600	0.32	Functional ≤ 10μM
Z81000-1-O	HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other	Other	2980	0.35	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	5000	0.34	Functional ≤ 10μM
R1AB-1-V	Replicase Polyprotein 1ab (cluster #1 Of 1), Viral	Viruses	8100	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)	1.68	-2.9	-13.58	5	7	0	131	302.238	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	-2.61	-43.8	4	7	-1	134	301.23	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z102342
anotation.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 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 'Z102342' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z102342&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', {
        "annotation.name": "Z102342"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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