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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Breast cancer type 1 susceptibility protein' and Ligand = 'BDBM50345643'   
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))
BDBM50345643
PNG
(CHEMBL1784787)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#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](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C62H104N19O25P/c1-6-29(2)45(66)57(97)76-39(26-82)54(94)71-35(17-12-22-69-62(67)68)50(90)75-40(27-83)55(95)78-46(30(3)84)59(99)77-41(28-106-107(103,104)105)60(100)81-23-13-18-42(81)56(96)79-47(31(4)85)58(98)74-37(24-33-14-8-7-9-15-33)52(92)73-38(25-44(65)88)53(93)70-34(16-10-11-21-63)49(89)72-36(19-20-43(64)87)51(91)80-48(32(5)86)61(101)102/h7-9,14-15,29-32,34-42,45-48,82-86H,6,10-13,16-28,63,66H2,1-5H3,(H2,64,87)(H2,65,88)(H,70,93)(H,71,94)(H,72,89)(H,73,92)(H,74,98)(H,75,90)(H,76,97)(H,77,99)(H,78,95)(H,79,96)(H,80,91)(H,101,102)(H4,67,68,69)(H2,103,104,105)/t29-,30+,31+,32+,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-/m0/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 410n/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