UCSF

ZINC36152709

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 43 No

Popular Name: N-[(1S)-2-[[(1S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclohexyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl- N-[(1S)-2-[[(1S)-1-[[(1R,2S)-2-(…

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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) 5.26 12.84 -15.81 4 9 0 117 607.199 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-2-E Cyclin A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 790 0.20 Binding ≤ 10μM
CCNA2-2-E Cyclin A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 790 0.20 Binding ≤ 10μM
CDK2-3-E Cyclin-dependent Kinase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 790 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 790 0.20 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 790 0.20 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 790 0.20 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 790 0.20 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 790 0.20 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 790 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the pre-replicative complex
CDK-mediated phosphorylation and removal of Cdc6
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
DNA Damage/Telomere Stress Induced Senescence
E2F mediated regulation of DNA replication
Factors involved in megakaryocyte development and platelet production
G0 and Early G1
G1/S-Specific Transcription
G2 Phase
Meiotic recombination
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com
Regulation of APC/C activators between G1/S and early anaphase
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)

Rings

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

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