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BDBM50265701 (2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,29S)-32-amino-17,29-bis(3-amino-3-oxopropyl)-5,8-di-sec-butyl-20-(3-guanidinopropyl)-14-isobutyl-26-isopropyl-11-methyl-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazadotriacontanamido)-5-(2-amino-2-oxoethyl)-8-butyl-11-(carboxymethyl)-2-(3-guanidinopropyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecane-1,16-dioic acid::CHEMBL507043

InChI string: InChI=1S/C72H125N25O24/c1-11-14-17-39(60(110)93-44(27-49(76)100)64(114)91-42(70(120)121)19-16-25-82-72(79)80)89-66(116)46(29-54(106)107)94-65(115)45(28-53(104)105)88-52(103)32-84-68(118)56(35(8)12-2)97-69(119)57(36(9)13-3)96-58(108)37(10)85-63(113)43(26-33(4)5)92-61(111)41(21-23-48(75)99)90-59(109)38(18-15-24-81-71(77)78)87-51(102)31-83-67(117)55(34(6)7)95-62(112)40(20-22-47(74)98)86-50(101)30-73/h33-46,55-57H,11-32,73H2,1-10H3,(H2,74,98)(H2,75,99)(H2,76,100)(H,83,117)(H,84,118)(H,85,113)(H,86,101)(H,87,102)(H,88,103)(H,89,116)(H,90,109)(H,91,114)(H,92,111)(H,93,110)(H,94,115)(H,95,112)(H,96,108)(H,97,119)(H,104,105)(H,106,107)(H,120,121)(H4,77,78,81)(H4,79,80,82)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,55-,56-,57-/m0/s1

SMILES: [#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6]-[#7])-[#6](-[#6])-[#6])-[#6@@H](-[#6])-[#6]-[#6])-[#6@@H](-[#6])-[#6]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O

InChI Key: InChIKey=UQZXRJRXEUUDJK-LUKHAUJYSA-N

Data: 1 EC50

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 1 hit for monomerid = 50265701   
Target
(Institution)
LigandTarget
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
Bcl-xL/BAK


(Homo sapiens)
BDBM50265701
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C72H125N25O24/c1-11-14-17-39(60(110)93-44(27-49(76)100)64(114)91-42(70(120)121)19-16-25-82-72(79)80)89-66(116)46(29-54(106)107)94-65(115)45(28-53(104)105)88-52(103)32-84-68(118)56(35(8)12-2)97-69(119)57(36(9)13-3)96-58(108)37(10)85-63(113)43(26-33(4)5)92-61(111)41(21-23-48(75)99)90-59(109)38(18-15-24-81-71(77)78)87-51(102)31-83-67(117)55(34(6)7)95-62(112)40(20-22-47(74)98)86-50(101)30-73/h33-46,55-57H,11-32,73H2,1-10H3,(H2,74,98)(H2,75,99)(H2,76,100)(H,83,117)(H,84,118)(H,85,113)(H,86,101)(H,87,102)(H,88,103)(H,89,116)(H,90,109)(H,91,114)(H,92,111)(H,93,110)(H,94,115)(H,95,112)(H,96,108)(H,97,119)(H,104,105)(H,106,107)(H,120,121)(H4,77,78,81)(H4,79,80,82)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,55-,56-,57-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/an/a 118n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair