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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 = 'BDBM50006674'   
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))
BDBM50006674
PNG
(CHEMBL3236297)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O |r,wU:93.97,138.146,52.55,13.13,4.3,78.81,127.136,38.41,68.71,wD:133.141,73.76,43.46,8.8,60.63,24.25,82.85,(69.07,-15.6,;67.73,-14.82,;67.73,-13.28,;66.38,-15.6,;66.38,-17.14,;65.04,-17.91,;63.71,-17.14,;63.71,-15.6,;62.38,-17.9,;62.38,-19.45,;61.04,-17.13,;59.71,-17.9,;59.71,-19.45,;58.37,-17.13,;58.37,-15.59,;59.71,-14.81,;59.71,-13.28,;61.04,-12.51,;62.38,-13.28,;62.38,-14.82,;61.04,-15.59,;57.04,-17.9,;55.69,-17.13,;55.69,-15.59,;54.36,-17.89,;54.36,-19.44,;55.69,-20.21,;57.1,-19.59,;58.13,-20.74,;57.35,-22.08,;57.83,-23.54,;56.8,-24.68,;55.3,-24.36,;54.82,-22.9,;55.85,-21.75,;53.02,-17.12,;51.69,-17.89,;51.69,-19.44,;50.35,-17.12,;50.35,-15.58,;49.02,-17.89,;47.68,-17.12,;47.68,-15.58,;46.34,-17.88,;46.34,-19.43,;47.68,-20.2,;47.68,-21.75,;46.34,-22.52,;49.01,-22.52,;45,-17.11,;43.67,-17.88,;43.67,-19.43,;42.33,-17.11,;42.33,-15.57,;43.67,-14.79,;43.67,-13.25,;45,-15.57,;40.99,-17.88,;39.65,-17.11,;39.65,-15.57,;38.33,-17.87,;38.33,-19.42,;39.65,-20.19,;40.99,-19.42,;39.65,-21.74,;36.99,-17.1,;35.64,-17.87,;35.64,-19.42,;34.3,-17.1,;34.3,-15.56,;32.98,-17.87,;31.64,-17.1,;31.64,-15.56,;30.3,-17.86,;30.3,-19.41,;28.96,-17.09,;27.64,-17.86,;27.64,-19.41,;26.3,-17.09,;24.95,-17.86,;23.62,-17.09,;23.62,-15.55,;22.29,-17.85,;22.29,-19.4,;23.62,-20.17,;23.62,-21.72,;24.94,-22.49,;26.29,-21.72,;26.29,-20.18,;24.95,-19.4,;20.95,-17.09,;19.61,-17.85,;19.61,-19.4,;18.28,-17.09,;18.28,-15.54,;19.61,-14.76,;20.95,-15.54,;19.61,-13.22,;16.94,-17.85,;15.63,-17.07,;15.65,-15.53,;14.29,-17.82,;12.97,-17.04,;11.64,-17.78,;10.32,-16.99,;10.34,-15.45,;11.68,-14.71,;13,-15.5,;12.09,-13.23,;13.58,-12.84,;11.01,-12.13,;9.01,-14.66,;7.68,-15.41,;7.66,-16.94,;6.31,-17.68,;5,-16.9,;3.63,-17.64,;5.02,-15.36,;6.36,-14.61,;6.38,-13.08,;7.73,-12.34,;7.75,-10.8,;9.1,-10.05,;9.11,-8.5,;10.41,-10.84,;10.38,-12.38,;9.04,-13.13,;26.3,-15.55,;24.95,-14.78,;27.64,-14.77,;67.73,-17.91,;67.73,-19.46,;69.06,-17.14,;70.39,-17.91,;70.39,-19.46,;71.73,-17.15,;71.73,-15.61,;73.07,-17.92,;74.4,-17.15,;74.4,-15.61,;75.74,-14.83,;75.74,-17.92,;77.07,-17.15,;75.74,-19.47,)|
Show InChI InChI=1S/C97H120N20O26S/c1-45(2)33-66(88(133)104-51(9)86(131)115-73(44-118)81(100)126)109-84(129)50(8)105-89(134)68(35-53-19-13-11-14-20-53)113-91(136)70(37-55-43-101-64-24-18-17-23-59(55)64)110-85(130)49(7)103-87(132)65(31-32-78(124)125)108-90(135)67(34-46(3)4)112-92(137)71(41-76(98)122)111-83(128)48(6)102-82(127)47(5)106-95(140)80(52(10)119)117-94(139)69(36-54-21-15-12-16-22-54)114-93(138)72(42-77(99)123)116-97(144)107-56-25-28-60(63(38-56)96(141)142)79-61-29-26-57(120)39-74(61)143-75-40-58(121)27-30-62(75)79/h11-30,38-40,43,45-52,65-73,80,101,118-120H,31-37,41-42,44H2,1-10H3,(H2,98,122)(H2,99,123)(H2,100,126)(H,102,127)(H,103,132)(H,104,133)(H,105,134)(H,106,140)(H,108,135)(H,109,129)(H,110,130)(H,111,128)(H,112,137)(H,113,136)(H,114,138)(H,115,131)(H,117,139)(H,124,125)(H,141,142)(H2,107,116,144)/t47-,48-,49-,50-,51-,52+,65-,66-,67-,68-,69-,70-,71-,72-,73-,80-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 2.10E+4n/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