UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC010969 DNC010969

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P90584-1-E Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.39 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 -0.96 -13.19 2 4 0 58 308.312 3 ↓

Analogs

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Popular Name: DNC009082 DNC009082

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P90584-1-E Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.34 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 4900 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.83 3.16 -13.66 0 3 0 35 318.372 5 ↓

Analogs

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Popular Name: Apigenin Apigenin

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And 48 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 7580 0.36 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.37 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 6670 0.36 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
BGLR-1-E Beta-glucuronidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.43 Binding ≤ 10μM
CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 4290 0.38 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.43 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.39 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1130 0.42 Binding ≤ 10μM
P90584-1-E Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.36 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.43 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.37 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 427 0.45 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 795 0.43 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 64 0.50 ADME/T ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 1600 0.41 Binding ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 770 0.43 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3400 0.38 Functional ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 9000 0.35 Functional ≤ 10μM
Z50652-3-O Influenza A Virus (cluster #3 Of 4), Other Other 4740 0.37 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 7700 0.36 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 1.12 -12.82 3 5 0 91 270.24 1 ↓
Mid Mid (pH 6-8) 2.72 1.4 -45.92 2 5 -1 94 269.232 1 ↓

Analogs

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Popular Name: benzamide, 2,4-dichloro-N-[[(2-hydroxy-5-nitrophenyl)amino]thioxomethyl]- benzamide, 2,4-dichloro-N-[[(2-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P90584-1-E Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 6.55 -25.73 3 7 0 107 386.216 5 ↓

Analogs

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Popular Name: DNC009081 DNC009081

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P90584-1-E Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic Eukaryotes 8200 0.40 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 1.53 -10.12 0 3 0 39 239.274 4 ↓

Parameters Provided:

target.name = P90584-1-E
target.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 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 'P90584-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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