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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 = 'BDBM50006680'   
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))
BDBM50006680
PNG
(CHEMBL3236301)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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(N)=O |r,wU:74.77,87.90,13.13,136.145,102.106,40.43,58.61,4.3,wD:26.27,8.8,91.94,82.85,66.69,49.52,(61.33,-8.28,;61.33,-9.81,;62.67,-10.58,;60,-10.58,;60,-12.12,;58.67,-12.89,;57.33,-12.12,;57.33,-10.58,;55.99,-12.89,;55.99,-14.43,;54.66,-12.11,;53.33,-12.89,;53.33,-14.43,;51.99,-12.11,;51.99,-10.57,;53.33,-9.8,;54.67,-10.58,;56,-9.81,;56,-8.27,;57.34,-7.51,;54.67,-7.49,;54.68,-5.96,;53.33,-8.27,;50.66,-12.88,;49.33,-12.11,;49.33,-10.57,;48,-12.88,;48,-14.42,;49.33,-15.19,;50.73,-14.57,;51.76,-15.72,;50.99,-17.05,;51.46,-18.51,;50.43,-19.67,;48.92,-19.35,;48.44,-17.88,;49.49,-16.72,;46.66,-12.1,;45.32,-12.88,;45.32,-14.42,;43.99,-12.1,;43.99,-10.56,;45.32,-9.79,;45.32,-8.26,;43.99,-7.48,;46.66,-7.48,;42.66,-12.87,;41.32,-12.1,;41.32,-10.56,;39.98,-12.87,;39.98,-14.41,;41.32,-15.18,;41.32,-16.72,;39.98,-17.5,;42.65,-17.49,;38.65,-12.09,;37.32,-12.87,;37.32,-14.41,;35.98,-12.09,;35.98,-10.55,;37.32,-9.78,;37.32,-8.25,;38.66,-10.55,;34.64,-12.86,;33.31,-12.09,;33.31,-10.55,;31.98,-12.86,;31.98,-14.4,;33.31,-15.17,;34.64,-14.4,;33.31,-16.71,;30.64,-12.08,;29.31,-12.86,;29.31,-14.4,;27.98,-12.08,;27.98,-10.54,;29.31,-9.77,;30.65,-10.54,;29.31,-8.24,;26.63,-12.85,;25.29,-12.08,;25.29,-10.54,;23.96,-12.85,;23.96,-14.39,;22.63,-12.07,;21.3,-12.85,;21.3,-14.39,;19.96,-12.07,;18.63,-12.84,;17.3,-12.07,;17.3,-10.53,;15.96,-12.84,;15.96,-14.38,;17.3,-15.15,;18.62,-14.39,;19.94,-15.16,;19.93,-16.7,;18.6,-17.47,;17.29,-16.69,;14.64,-12.07,;13.3,-12.84,;13.3,-14.38,;11.96,-12.07,;11.96,-10.52,;13.3,-9.75,;14.63,-10.52,;13.3,-8.22,;10.62,-12.84,;9.31,-12.06,;9.33,-10.53,;7.97,-12.81,;6.66,-12.03,;5.33,-12.77,;4.01,-11.98,;4.03,-10.44,;5.37,-9.7,;6.69,-10.49,;5.78,-8.22,;7.26,-7.83,;4.7,-7.13,;2.7,-9.65,;1.37,-10.4,;1.35,-11.93,;0,-12.67,;-1.32,-11.89,;-2.67,-12.63,;-1.29,-10.35,;.06,-9.61,;.07,-8.07,;1.42,-7.34,;1.44,-5.8,;2.79,-5.05,;2.8,-3.5,;4.1,-5.84,;4.07,-7.37,;2.73,-8.12,;19.96,-10.53,;18.63,-9.77,;21.3,-9.76,;61.33,-12.9,;62.67,-12.12,;61.33,-14.44,)|
Show InChI InChI=1S/C94H108Cl2N16O29S/c1-42(2)29-63(80(97)126)104-81(127)44(5)99-85(131)66(33-48-17-24-58(95)59(96)31-48)108-87(133)67(34-49-41-98-60-16-12-11-15-53(49)60)109-84(130)62(26-28-74(118)119)102-83(129)61(25-27-73(116)117)103-86(132)64(30-43(3)4)106-89(135)69(39-76(122)123)110-88(134)68(38-75(120)121)105-82(128)45(6)100-92(138)79(46(7)113)112-91(137)65(32-47-13-9-8-10-14-47)107-90(136)70(40-77(124)125)111-94(142)101-50-18-21-54(57(35-50)93(139)140)78-55-22-19-51(114)36-71(55)141-72-37-52(115)20-23-56(72)78/h8-24,31,35-37,41-46,61-70,79,98,113-114H,25-30,32-34,38-40H2,1-7H3,(H2,97,126)(H,99,131)(H,100,138)(H,102,129)(H,103,132)(H,104,127)(H,105,128)(H,106,135)(H,107,136)(H,108,133)(H,109,130)(H,110,134)(H,112,137)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,139,140)(H2,101,111,142)/t44-,45-,46+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-/m0/s1
PDB

UniProtKB/SwissProt

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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 22n/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