UCSF

ZINC36161249

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 27 No

Popular Name: 4-[3-(aminomethyl)phenyl]-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione 4-[3-(aminomethyl)phenyl]-9-hydr…

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Download: MOL2 SDF SMILES Flexibase

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) 2.69 2.25 -59.18 6 6 1 114 358.377 2 ↓
Hi High (pH 8-9.5) 3.15 -0.27 -88.83 5 6 0 117 357.369 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
WEE1-1-E Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4467 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 4400 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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 replication checkpoint
Polo-like kinase mediated events

Rings

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