UCSF

ZINC28121598

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 21 Yes

Popular Name: (4-methoxyphenyl)BLAHol (4-methoxyphenyl)BLAHol

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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) 3.57 7.05 -10.93 1 4 0 55 298.367 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDN1A-1-E CDK-interacting Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.37 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 290 0.44 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 330 0.43 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 150 0.45 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 2400 0.37 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 230 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDN1A_HUMAN P38936 CDK-interacting Protein 1, Human 2400 0.37 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 290 0.44 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2400 0.37 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 330 0.43 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 150 0.45 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 230 0.44 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
AKT phosphorylates targets in the cytosol
Constitutive PI3K/AKT Signaling in Cancer
Cyclin A:Cdk2-associated events at S phase entry
Cyclin D associated events in G1
Cyclin E associated events during G1/S transition
DNA Damage/Telomere Stress Induced Senescence
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Transcriptional activation of cell cycle inhibitor p21

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

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