UCSF

ZINC13834588

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 25 Yes

Popular Name: (2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]propan-1-ol (2R)-2-[[6-(benzylamino)-9-isopr…

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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) 3.11 8.81 -11.01 3 7 0 88 340.431 7 ↓
Lo Low (pH 4.5-6) 3.11 9.06 -28.36 4 7 1 89 341.439 7 ↓
Lo Low (pH 4.5-6) 3.11 9.17 -25.45 4 7 1 89 341.439 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 850 0.34 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 1000 0.34 Binding ≤ 1μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 700 0.34 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 1000 0.34 Binding ≤ 10μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 700 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NIMA Kinases NEK9, NEK6, NEK7
APC/C:Cdc20 mediated degradation of Cyclin B
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
CRMPs in Sema3A signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin B2 mediated events
DARPP-32 events
Depolymerisation of the Nuclear Lamina
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
ERK1 activation
Factors involved in megakaryocyte development and platelet production
G0 and Early G1
G1/S-Specific Transcription
G2/M DNA replication checkpoint
Golgi Cisternae Pericentriolar Stack Reorganization
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Nuclear Pore Complex (NPC) Disassembly
Phosphorylation of Emi1
Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com
Phosphorylation of the APC/C
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Regulation of APC/C activators between G1/S and early anaphase
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion

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