UCSF

ZINC40872373

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 35 No

Popular Name: N-(2-dimethylaminoethyl)-3-(9-hydroxy-1,3-dioxo-4-phenyl-pyrrolo[3,4-c]carbazol-6-yl)propanamide N-(2-dimethylaminoethyl)-3-(9-hy…

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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) 3.01 7.15 -54.82 4 8 1 109 471.537 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.30 Binding ≤ 10μM
WEE1-1-E Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 27 0.30 Binding ≤ 1μM
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 170 0.27 Binding ≤ 1μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 27 0.30 Binding ≤ 10μM
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 170 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin E associated events during G1/S transition
Factors involved in megakaryocyte development and platelet production
G2/M DNA damage checkpoint
G2/M DNA replication checkpoint
Polo-like kinase mediated events
Signaling by SCF-KIT
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.