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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1245.2
BDBM50345642

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   
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
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345642
PNG
((2S,5S,8S,11S,14S)-2-((S)-2-((2S,3R)-1-((S)-1-((S)...)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8]P([#8])([#8])=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C49H81N16O20P/c1-24(68)37(63-44(77)33(22-67)61-40(73)29(14-9-17-55-49(53)54)58-43(76)32(21-66)56-26(3)70)47(80)62-34(23-85-86(82,83)84)48(81)65-18-10-15-35(65)45(78)64-38(25(2)69)46(79)60-30(19-27-11-5-4-6-12-27)41(74)59-31(20-36(51)71)42(75)57-28(39(52)72)13-7-8-16-50/h4-6,11-12,24-25,28-35,37-38,66-69H,7-10,13-23,50H2,1-3H3,(H2,51,71)(H2,52,72)(H,56,70)(H,57,75)(H,58,76)(H,59,74)(H,60,79)(H,61,73)(H,62,80)(H,63,77)(H,64,78)(H4,53,54,55)(H2,82,83,84)/t24-,25-,28+,29+,30+,31+,32+,33+,34+,35+,37+,38+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/a 440n/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to BRCA1 by isothermal titration calorimetric assay


J Med Chem 54: 4264-8 (2011)


Article DOI: 10.1021/jm1016413
BindingDB Entry DOI: 10.7270/Q2RX9CD3
More data for this
Ligand-Target Pair