UCSF
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Analogs

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Popular Name: DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE DIMETHYL-(4,5,6,7-TETRABROMO-1H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-3-E Cyclin A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2380 0.49 Binding ≤ 10μM
CCNA2-3-E Cyclin A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2380 0.49 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 2380 0.49 Binding ≤ 10μM
CSK21-3-E Casein Kinase II Alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 5790 0.46 Binding ≤ 10μM
CSK22-2-E Casein Kinase II Alpha (prime) (cluster #2 Of 2), Eukaryotic Eukaryotes 5790 0.46 Binding ≤ 10μM
CSK2B-2-E Casein Kinase II Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 5790 0.46 Binding ≤ 10μM
DYR1A-2-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #2 Of 3), Eukaryotic Eukaryotes 120 0.61 Binding ≤ 10μM
KPBB-2-E Phosphorylase Kinase Beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7040 0.45 Binding ≤ 10μM
PHKG1-2-E Phosphorylase Kinase Gamma Subunit 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7040 0.45 Binding ≤ 10μM
PHKG2-2-E Phosphorylase Kinase Gamma Subunit 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 7040 0.45 Binding ≤ 10μM
SGK1-2-E Serine/threonine-protein Kinase Sgk1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3570 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 8.43 -5.86 1 3 0 32 476.792 1 ↓

Analogs

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Popular Name: NU6027 NU6027

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-3-E Cyclin A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.44 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.44 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.44 Binding ≤ 10μM
CDK1-4-E Cyclin-dependent Kinase 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 2900 0.43 Binding ≤ 10μM
CDK2-4-E Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
Z104296-2-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other Other 2900 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 3.62 -8.37 4 7 0 116 251.29 4 ↓

Analogs

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Popular Name: NU-6102 NU-6102

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-3-E Cyclin A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 80 0.35 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.32 Binding ≤ 10μM
DYR1A-3-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.30 Binding ≤ 10μM
GSK3B-4-E Glycogen Synthase Kinase-3 Beta (cluster #4 Of 7), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
PDK1-1-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.30 Binding ≤ 10μM
PDPK1-1-E 3-phosphoinositide Dependent Protein Kinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.32 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.31 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) 3.30 5.84 -17.28 4 9 0 136 402.48 6 ↓
Lo Low (pH 4.5-6) 3.30 6.38 -43.75 5 9 1 137 403.488 6 ↓
Lo Low (pH 4.5-6) 3.04 5.48 -18.48 4 9 0 139 402.48 5 ↓

Parameters Provided:

target.name = CCNA2-3-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 'CCNA2-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=CCNA2-3-E&target.type=B10&filter.purchasability=purchasable

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