UCSF
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Analogs

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Popular Name: 9-methyl-2-(4-morpholinoanilino)-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide 9-methyl-2-(4-morpholinoanilino)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 13.9958732 0.37 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 13.9958732 0.37 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 13.9958732 0.37 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 13.9958732 0.37 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 13.9958732 0.37 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 13.9958732 0.37 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) 1.68 8 -16.38 3 8 0 98 404.474 4 ↓

Analogs

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Popular Name: N,6,6,9-tetramethyl-2-(4-morpholinoanilino)-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide N,6,6,9-tetramethyl-2-(4-morphol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 137 0.29 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 137 0.29 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 137 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 137.088177 0.29 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 137.088177 0.29 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 137.088177 0.29 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 137.088177 0.29 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 137.088177 0.29 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 137.088177 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) 3.03 10.39 -14.89 2 8 0 84 446.555 4 ↓

Parameters Provided:

ring.id = 366073
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 366073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=366073&filter.purchasability=annotated

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