iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1904

Identifiers

  • Common name: BIO8898
  • Canonical SMILES: 
    OC(=O)[C@@H](NC(=O)c1cc(cc(n1)C(=O)N1CCC[C@H]1CN1CCCC1)-c1cc(nc(c1)C(=O)N1CCC[C@H]1CN1CCCC1)C(=O)NCc1cccc(c1)-c1ccccc1)C1CCCCC1
  • IUPAC name: 
    (2S)-2-({2'-[({[1,1'-biphenyl]-3-yl}methyl)carbamoyl]-6,6'-bis[(2S)-2-[(pyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-[4,4'-bipyridin]-2-yl}formamido)-2-cyclohexylacetic acid
  • InChi: 
    InChI=1S/C53H64N8O6/c62-49(54-33-36-14-11-19-39(28-36)37-15-3-1-4-16-37)44-29-40(31-46(55-44)51(64)60-26-12-20-42(60)34-58-22-7-8-23-58)41-30-45(50(63)57-48(53(66)67)38-17-5-2-6-18-38)56-47(32-41)52(65)61-27-13-21-43(61)35-59-24-9-10-25-59/h1,3-4,11,14-16,19,28-32,38,42-43,48H,2,5-10,12-13,17-18,20-27,33-35H2,(H,54,62)(H,57,63)(H,66,67)/t42-,43-,48-/m0/s1
  • InChiKey: 
    WJYLSDLKLWXYML-CHQPKSDDSA-N

External links


149432195
LKJ

External search

Bibliography (1)

Publication Name
Silvian LF, Friedman JE, Strauch K, Cachero TG, Day ES, Qian F, Cunningham B, Fung A, Sun L, Shipps GW, Su L, Zheng Z, Kumaravel G, Whitty A. . Small molecule inhibition of the TNF family cytokine CD40 ligand through a subunit fracture mechanism. ACS chemical biology. BIO8898

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
CD40L-trimer 4.60 lupus nephritis Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 908.49 g/mol
HBA 14
HBD 3
HBA + HBD 17
AlogP 3.42
TPSA 173.61
RB 15
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
21417339 BIO8898 CD40L
P29965
Biochemical assay DELFIA pIC50 (half maximal inhibitory concentration, -log10) 4.60
Ta Structure Name Drugbank ID
0.7006 Delanzomib DB11956
0.5879 Saquinavir DB01232
0.5671 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone DB06992
0.5645 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.5636 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.5591 Telinavir DB12178
0.5410 CP-320626 DB03383
0.5370 Virginiamycin S1 DB04805
0.5220 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5065 N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide DB03702
0.5000 Pralnacasan DB04875
0.5000 Ravidasvir DB15652
0.4975 Odalasvir DB13041
0.4969 Balicatib DB12239
0.4909 Mdl 101,146 DB02341