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BDBM50376405 CHEMBL408195

SMILES: [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)[C@@]23[#6]-[#6]-[#6]-[#7]2-[#6](=O)-[#6@H](-[#6]3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O

InChI Key: InChIKey=WVGKDHMQHAQBNH-NAHOBKRNSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50376405   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50376405
PNG
(CHEMBL408195)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@]23CCCN2C(=O)[C@H](C3)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C20H30N8O7/c21-19(22)23-5-1-3-10-15(32)24-9-13(29)25-11(7-14(30)31)16(33)26-12-8-20(18(35)27-10)4-2-6-28(20)17(12)34/h10-12H,1-9H2,(H,24,32)(H,25,29)(H,26,33)(H,27,35)(H,30,31)(H4,21,22,23)/t10-,11-,12-,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 34.4n/an/an/an/an/an/a



Department of Organic Chemistry Ugo Schiff University of Firenze via della Lastruccia 13

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human placental integrin alphaVbeta3 receptor


Bioorg Med Chem 16: 4262-71 (2008)


Article DOI: 10.1016/j.bmc.2008.02.080
BindingDB Entry DOI: 10.7270/Q2T72J9W
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50376405
PNG
(CHEMBL408195)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@]23CCCN2C(=O)[C@H](C3)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C20H30N8O7/c21-19(22)23-5-1-3-10-15(32)24-9-13(29)25-11(7-14(30)31)16(33)26-12-8-20(18(35)27-10)4-2-6-28(20)17(12)34/h10-12H,1-9H2,(H,24,32)(H,25,29)(H,26,33)(H,27,35)(H,30,31)(H4,21,22,23)/t10-,11-,12-,20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14.3n/an/an/an/an/an/a



Department of Organic Chemistry Ugo Schiff University of Firenze via della Lastruccia 13

Curated by ChEMBL


Assay Description
Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 receptor


Bioorg Med Chem 16: 4262-71 (2008)


Article DOI: 10.1016/j.bmc.2008.02.080
BindingDB Entry DOI: 10.7270/Q2T72J9W
More data for this
Ligand-Target Pair