UCSF

ZINC13641693

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 34 Yes

Popular Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]pyrido[6,5-d]pyrimidi 6-acetyl-8-cyclopentyl-5-methyl-…

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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) 3.55 13.63 -51.58 2 9 1 97 462.578 5 ↓
Lo Low (pH 4.5-6) 3.55 13.87 -102.23 3 9 2 99 463.586 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
CCND2-1-E G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 325 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 5 0.34 Binding ≤ 1μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 5 0.34 Binding ≤ 1μM
CCND2_HUMAN P30279 G1/S-specific Cyclin D2, Human 5 0.34 Binding ≤ 1μM
CCND3_HUMAN P30281 G1/S-specific Cyclin D3, Human 5 0.34 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 5 0.34 Binding ≤ 10μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 5 0.34 Binding ≤ 10μM
CCND2_HUMAN P30279 G1/S-specific Cyclin D2, Human 5 0.34 Binding ≤ 10μM
CCND3_HUMAN P30281 G1/S-specific Cyclin D3, Human 5 0.34 Binding ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 325 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cyclin D associated events in G1
Meiotic recombination
Oncogene Induced Senescence
Oxidative Stress Induced Senescence
Pre-NOTCH Transcription and Translation
RMTs methylate histone arginines
Senescence-Associated Secretory Phenotype (SASP)
Transcriptional regulation of white adipocyte differentiation
Ubiquitin-dependent degradation of Cyclin D1

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