UCSF

ZINC13641637

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 31 Yes

Popular Name: 6-bromo-8-cyclopentyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one 6-bromo-8-cyclopentyl-5-methyl-2…

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CAS Number: 851067-56-6

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) 3.87 11.45 -54.93 3 8 1 93 485.41 4 ↓
Lo Low (pH 4.5-6) 3.87 11.68 -104.44 4 8 2 94 486.418 4 ↓

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 160 0.31 Binding ≤ 10μM
CCND2-1-E G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.31 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.31 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 160 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 160 0.31 Binding ≤ 1μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 160 0.31 Binding ≤ 1μM
CCND2_HUMAN P30279 G1/S-specific Cyclin D2, Human 160 0.31 Binding ≤ 1μM
CCND3_HUMAN P30281 G1/S-specific Cyclin D3, Human 160 0.31 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 160 0.31 Binding ≤ 10μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 160 0.31 Binding ≤ 10μM
CCND2_HUMAN P30279 G1/S-specific Cyclin D2, Human 160 0.31 Binding ≤ 10μM
CCND3_HUMAN P30281 G1/S-specific Cyclin D3, Human 160 0.31 Binding ≤ 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% )

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