UCSF

ZINC64548325

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 25 Yes

Popular Name: N-[5-(2-chlorophenyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]acetamide N-[5-(2-chlorophenyl)-2,10-dihyd…

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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) 3.35 6.07 -15.91 3 6 0 86 351.797 2 ↓
Lo Low (pH 4.5-6) 3.35 6.25 -39.49 4 6 1 88 352.805 2 ↓

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 213 0.37 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 352 0.36 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.42 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.42 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 352 0.36 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 38 0.42 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 213 0.37 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 726 0.34 Binding ≤ 10μM
FAK1-1-E Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 930 0.34 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 33 0.42 Binding ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 793 0.34 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 700 0.34 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 460 0.35 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 794 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 213 0.37 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 352 0.36 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 38 0.42 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 213 0.37 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 726 0.34 Binding ≤ 1μM
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 180 0.38 Binding ≤ 1μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 352 0.36 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 38 0.42 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 38 0.42 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 930 0.34 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 33 0.42 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 213 0.37 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 352 0.36 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 38 0.42 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 213 0.37 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 726 0.34 Binding ≤ 10μM
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 180 0.38 Binding ≤ 10μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 352 0.36 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 38 0.42 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 38 0.42 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 930 0.34 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 33 0.42 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 460 0.35 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 794 0.34 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 793 0.34 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 700 0.34 Functional ≤ 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
Apoptotic cleavage of cellular proteins
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
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
DCC mediated attractive signaling
Depolymerisation of the Nuclear Lamina
DNA Damage/Telomere Stress Induced Senescence
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
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
GAB1 signalosome
Golgi Cisternae Pericentriolar Stack Reorganization
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
Integrin cell surface interactions
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Meiotic recombination
NCAM signaling for neurite out-growth
Netrin mediated repulsion signals
Neurophilin interactions with VEGF and VEGFR
Nuclear Pore Complex (NPC) Disassembly
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p130Cas linkage to MAPK signaling for integrins
p53-Dependent G1 DNA Damage Response
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
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
Pre-NOTCH Transcription and Translation
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Regulation of actin dynamics for phagocytic cup formation
Regulation of APC/C activators between G1/S and early anaphase
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)
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
Signal regulatory protein (SIRP) family interactions
Signal transduction by L1
Signaling by constitutively active EGFR
Signaling by EGFR
Signaling by ERBB2
Signaling by ERBB4
Transcriptional regulation of white adipocyte differentiation
Ubiquitin-dependent degradation of Cyclin D1
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

Rings

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

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