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BDBM50265721 (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)-11-(carboxymethyl)-2-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecane-1,16-dioic acid::CHEMBL507140

InChI string: InChI=1S/C75H123N25O25/c1-10-36(7)59(71(122)87-33-55(107)91-48(29-56(108)109)68(119)97-49(30-57(110)111)69(120)95-46(27-39-16-18-40(101)19-17-39)66(117)96-47(28-52(79)104)67(118)93-44(73(124)125)15-13-25-85-75(82)83)100-72(123)60(37(8)11-2)99-61(112)38(9)88-65(116)45(26-34(3)4)94-63(114)43(21-23-51(78)103)92-62(113)41(14-12-24-84-74(80)81)90-54(106)32-86-70(121)58(35(5)6)98-64(115)42(20-22-50(77)102)89-53(105)31-76/h16-19,34-38,41-49,58-60,101H,10-15,20-33,76H2,1-9H3,(H2,77,102)(H2,78,103)(H2,79,104)(H,86,121)(H,87,122)(H,88,116)(H,89,105)(H,90,106)(H,91,107)(H,92,113)(H,93,118)(H,94,114)(H,95,120)(H,96,117)(H,97,119)(H,98,115)(H,99,112)(H,100,123)(H,108,109)(H,110,111)(H,124,125)(H4,80,81,84)(H4,82,83,85)/t36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/m0/s1

SMILES: [#6]-[#6]-[#6@H](-[#6])-[#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](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#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=CIVCMEDUIHOOFF-TWPUPUIYSA-N

Data: 1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50265721   
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)
BDBM50265721
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[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(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C75H123N25O25/c1-10-36(7)59(71(122)87-33-55(107)91-48(29-56(108)109)68(119)97-49(30-57(110)111)69(120)95-46(27-39-16-18-40(101)19-17-39)66(117)96-47(28-52(79)104)67(118)93-44(73(124)125)15-13-25-85-75(82)83)100-72(123)60(37(8)11-2)99-61(112)38(9)88-65(116)45(26-34(3)4)94-63(114)43(21-23-51(78)103)92-62(113)41(14-12-24-84-74(80)81)90-54(106)32-86-70(121)58(35(5)6)98-64(115)42(20-22-50(77)102)89-53(105)31-76/h16-19,34-38,41-49,58-60,101H,10-15,20-33,76H2,1-9H3,(H2,77,102)(H2,78,103)(H2,79,104)(H,86,121)(H,87,122)(H,88,116)(H,89,105)(H,90,106)(H,91,107)(H,92,113)(H,93,118)(H,94,114)(H,95,120)(H,96,117)(H,97,119)(H,98,115)(H,99,112)(H,100,123)(H,108,109)(H,110,111)(H,124,125)(H4,80,81,84)(H4,82,83,85)/t36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/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 159n/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