UCSF

ZINC18043414

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2008 23 No

Popular Name: 4-[(N'E)-N'-(5-bromo-2-oxo-indolin-3-ylidene)hydrazino]benzenesulfonamide 4-[(N'E)-N'-(5-bromo-2-oxo-indol…

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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) 2.93 -1.86 -14.06 4 7 0 118 395.238 3 ↓
Ref Reference (pH 7) 2.30 0.95 -40.52 5 7 1 115 396.246 4 ↓
Ref Reference (pH 7) 2.48 1.09 -13.5 4 7 0 117 395.238 3 ↓
Hi High (pH 8-9.5) 2.93 -0.81 -45.11 3 7 -1 121 394.23 3 ↓
Hi High (pH 8-9.5) 3.66 -1.53 -44.22 3 7 -1 124 394.23 3 ↓
Hi High (pH 8-9.5) 3.66 -0.14 -46.84 3 7 -1 124 394.23 3 ↓
Hi High (pH 8-9.5) 2.93 -1.07 -50.58 3 7 -1 121 394.23 3 ↓

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 780 0.37 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 780 0.37 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 780 0.37 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 60 0.44 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 780 0.37 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 60 0.44 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
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
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
Cyclin E associated events during G1/S transition
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
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
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
Meiotic recombination
Nuclear Pore Complex (NPC) Disassembly
Orc1 removal from chromatin
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
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
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)

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

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