UCSF

ZINC03591058

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 23 Yes

Popular Name: N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea N'-(Pyrrolidino[2,1-B]Isoindolin…

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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) 1.81 -3.42 -20.42 2 6 0 74 308.341 2 ↓
Lo Low (pH 4.5-6) 1.81 -3.78 -44.19 3 6 1 75 309.349 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.01e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 78 0.43 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 78 0.43 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.42 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.42 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.42 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
CCND2-1-E G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.45 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.35 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 42 0.45 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.31 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 2300 0.34 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 78 0.43 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 78 0.43 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 120 0.42 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 440 0.39 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 2 0.53 Binding ≤ 1μM
CDK6_HUMAN Q00534 Cyclin-dependent Kinase 6, Human 71 0.44 Binding ≤ 1μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 71 0.44 Binding ≤ 1μM
CCND2_HUMAN P30279 G1/S-specific Cyclin D2, Human 42 0.45 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 120 0.42 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 120 0.42 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 120 0.42 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 78 0.43 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 78 0.43 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 120 0.42 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 440 0.39 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 2 0.53 Binding ≤ 10μM
CDK6_HUMAN Q00534 Cyclin-dependent Kinase 6, Human 71 0.44 Binding ≤ 10μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 6700 0.31 Binding ≤ 10μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 71 0.44 Binding ≤ 10μM
CCND2_HUMAN P30279 G1/S-specific Cyclin D2, Human 42 0.45 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 120 0.42 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 120 0.42 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 120 0.42 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 5000 0.32 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 2300 0.34 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 2800 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of NIMA Kinases NEK9, NEK6, NEK7
Activation of the pre-replicative complex
APC/C:Cdc20 mediated degradation of Cyclin B
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDK-mediated phosphorylation and removal of Cdc6
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
Cyclin D associated events in G1
Cyclin E associated events during G1/S transition
DAP12 signaling
Depolymerisation of the Nuclear Lamina
DNA Damage/Telomere Stress Induced Senescence
Downstream signal transduction
Downstream TCR signaling
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 Phase
G2/M DNA replication checkpoint
Generation of second messenger molecules
Golgi Cisternae Pericentriolar Stack Reorganization
GPVI-mediated activation cascade
Interleukin-2 signaling
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Meiotic recombination
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Neurophilin interactions with VEGF and VEGFR
Nuclear Pore Complex (NPC) Disassembly
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p53-Dependent G1 DNA Damage Response
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
Phosphorylation of Emi1
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
Phosphorylation of the APC/C
PIP3 activates AKT signaling
Polo-like kinase mediated events
Pre-NOTCH Transcription and Translation
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 KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
RMTs methylate histone arginines
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Signaling by activated point mutants of FGFR1
Signaling by FGFR mutants
Signaling by PDGF
Signaling by SCF-KIT
Transcriptional regulation of white adipocyte differentiation
Translocation of ZAP-70 to Immunological synapse
Ubiquitin-dependent degradation of Cyclin D1
VEGF binds to VEGFR leading to receptor dimerization

Rings

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

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