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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Replication protein A 70 kDa DNA-binding subunit' and Ligand = 'BDBM50006728'   
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
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50006728
PNG
(CHEMBL3236547)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O |r,wU:110.115,125.130,138.143,26.26,8.8,55.55,70.71,104.110,42.42,wD:118.122,119.125,17.17,4.3,50.50,59.59,34.34,133.138,(59,-22.02,;59,-20.48,;60.33,-19.72,;57.67,-19.72,;57.67,-18.17,;56.33,-17.41,;55,-18.17,;55,-19.72,;53.66,-17.41,;53.66,-15.87,;55,-15.1,;55,-13.56,;53.66,-12.79,;56.33,-12.79,;52.34,-18.17,;51,-17.41,;51,-15.87,;49.66,-18.17,;49.66,-19.72,;51,-20.48,;51,-22.02,;49.66,-22.8,;52.34,-22.8,;48.33,-17.41,;47,-18.17,;47,-19.72,;45.66,-17.41,;45.66,-15.87,;47,-15.1,;47,-13.56,;48.33,-15.87,;44.33,-18.17,;43,-17.41,;43,-15.87,;41.66,-18.17,;41.66,-19.72,;43,-20.48,;44.33,-19.72,;43,-22.02,;40.33,-17.41,;38.99,-18.17,;38.99,-19.72,;37.67,-17.41,;37.67,-15.87,;38.99,-15.1,;40.33,-15.87,;38.99,-13.56,;36.32,-18.17,;35,-17.41,;35,-15.87,;33.66,-18.17,;33.66,-19.72,;32.33,-17.41,;31,-18.17,;31,-19.72,;29.65,-17.41,;28.33,-18.17,;26.99,-17.41,;26.99,-15.87,;25.66,-18.17,;25.66,-19.72,;26.99,-20.48,;28.32,-19.72,;29.64,-20.48,;29.64,-22.02,;28.32,-22.8,;26.99,-22.02,;24.33,-17.41,;23,-18.17,;23,-19.72,;21.66,-17.41,;21.66,-15.87,;23,-15.1,;24.33,-15.87,;23,-13.56,;20.32,-18.17,;19,-17.39,;19.02,-15.85,;17.66,-18.14,;16.34,-17.36,;15,-18.1,;13.68,-17.31,;13.69,-15.77,;15.04,-15.02,;16.37,-15.81,;15.45,-13.53,;16.95,-13.14,;14.37,-12.44,;12.36,-14.97,;11.03,-15.72,;11.01,-17.26,;9.65,-18.01,;8.33,-17.22,;6.96,-17.96,;8.36,-15.67,;9.7,-14.92,;9.72,-13.38,;11.08,-12.65,;11.1,-11.1,;12.45,-10.34,;12.46,-8.78,;13.77,-11.14,;13.74,-12.68,;12.39,-13.43,;29.65,-15.87,;28.33,-15.1,;31,-15.1,;59,-17.41,;59,-15.87,;60.33,-18.17,;61.67,-17.41,;61.67,-15.87,;63,-15.1,;64.34,-15.87,;63,-13.56,;63,-18.17,;63,-19.72,;64.34,-17.41,;65.66,-18.17,;65.66,-19.72,;64.34,-20.48,;67,-20.48,;67,-17.41,;67,-15.87,;68.33,-18.17,;69.66,-17.41,;69.66,-15.87,;71,-15.1,;71,-13.56,;72.34,-15.87,;71,-18.17,;71,-19.72,;72.34,-17.41,;73.67,-18.17,;73.67,-19.72,;75,-17.41,;75,-15.87,;76.33,-18.17,;77.67,-17.41,;77.67,-15.87,;79,-15.1,;79,-18.17,;80.34,-17.41,;79,-19.72,)|
Show InChI InChI=1S/C91H119N17O35S/c1-38(2)26-55(80(131)93-41(7)77(128)105-63(37-109)75(92)126)104-89(140)74(44(10)111)108-87(138)61(35-70(122)123)103-82(133)57(28-40(5)6)99-79(130)54(23-25-67(116)117)96-78(129)53(22-24-66(114)115)97-81(132)56(27-39(3)4)100-84(135)60(34-69(120)121)102-83(134)59(33-68(118)119)98-76(127)42(8)94-88(139)73(43(9)110)107-86(137)58(29-45-14-12-11-13-15-45)101-85(136)62(36-71(124)125)106-91(144)95-46-16-19-49(52(30-46)90(141)142)72-50-20-17-47(112)31-64(50)143-65-32-48(113)18-21-51(65)72/h11-21,30-32,38-44,53-63,73-74,109-112H,22-29,33-37H2,1-10H3,(H2,92,126)(H,93,131)(H,94,139)(H,96,129)(H,97,132)(H,98,127)(H,99,130)(H,100,135)(H,101,136)(H,102,134)(H,103,133)(H,104,140)(H,105,128)(H,107,137)(H,108,138)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,141,142)(H2,95,106,144)/t41-,42-,43+,44+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,73-,74-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 6.40E+3n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarizat...


J Med Chem 57: 2455-61 (2014)


Article DOI: 10.1021/jm401730y
BindingDB Entry DOI: 10.7270/Q29888H7
More data for this
Ligand-Target Pair