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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50043543   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50235980
PNG
(2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...)
Show SMILES CC(C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.510n/an/an/an/an/an/a



University Hospital of Geneva

Curated by ChEMBL


Assay Description
Binding affinity to soluble truncated human recombinant Fc-tagged alphaVbeta3 and integrins were expressed in HEK293T cells after 2 hrs by competitio...


Bioorg Med Chem Lett 23: 6068-72 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.031
BindingDB Entry DOI: 10.7270/Q27M09D3
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50442741
PNG
(CHEMBL2442993)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCn2cc(CCC(=O)Nc3ccc(F)cc3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C38H49FN12O8/c39-24-11-13-25(14-12-24)44-31(52)16-15-26-22-51(50-49-26)18-5-4-9-28-35(57)46-27(10-6-17-42-38(40)41)34(56)43-21-32(53)45-30(20-33(54)55)37(59)48-29(36(58)47-28)19-23-7-2-1-3-8-23/h1-3,7-8,11-14,22,27-30H,4-6,9-10,15-21H2,(H,43,56)(H,44,52)(H,45,53)(H,46,57)(H,47,58)(H,48,59)(H,54,55)(H4,40,41,42)/t27-,28-,29+,30-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



University Hospital of Geneva

Curated by ChEMBL


Assay Description
Binding affinity to soluble truncated human recombinant Fc-tagged alphaVbeta3 and integrins were expressed in HEK293T cells after 2 hrs by competitio...


Bioorg Med Chem Lett 23: 6068-72 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.031
BindingDB Entry DOI: 10.7270/Q27M09D3
More data for this
Ligand-Target Pair