UCSF

ZINC03938686

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) 2.96 -3.64 -53.08 3 9 1 109 448.551 5
Lo Low (pH 4.5-6) 2.96 -3.72 -102.89 4 9 2 110 449.559 5

Vendor Notes

Note Type Comments Provided By
Target CDK Selleck Chemicals

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 11 0.34 Binding ≤ 10μM
CCND2-1-E G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.34 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.34 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.33 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.33 Binding ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 160 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 11 0.34 Binding ≤ 1μM
CDK6_HUMAN Q00534 Cyclin-dependent Kinase 6, Human 16 0.33 Binding ≤ 1μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 11 0.34 Binding ≤ 1μM
CCND2_HUMAN P30279 G1/S-specific Cyclin D2, Human 11 0.34 Binding ≤ 1μM
CCND3_HUMAN P30281 G1/S-specific Cyclin D3, Human 11 0.34 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 11 0.34 Binding ≤ 10μM
CDK6_HUMAN Q00534 Cyclin-dependent Kinase 6, Human 16 0.33 Binding ≤ 10μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 11 0.34 Binding ≤ 10μM
CCND2_HUMAN P30279 G1/S-specific Cyclin D2, Human 11 0.34 Binding ≤ 10μM
CCND3_HUMAN P30281 G1/S-specific Cyclin D3, Human 11 0.34 Binding ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 160 0.29 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% )