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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 = 'BDBM50006665'   
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))
BDBM50006665
PNG
(CHEMBL3236288)
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](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](C)C(=O)N[C@@H](CO)C(N)=O |r,wU:100.104,85.88,72.75,56.59,134.143,4.3,38.41,13.13,145.153,wD:64.67,80.83,140.148,89.92,8.8,47.50,24.25,(64.07,-11.82,;62.73,-11.04,;62.73,-9.51,;61.4,-11.82,;61.4,-13.36,;60.06,-14.12,;58.73,-13.36,;58.73,-11.82,;57.39,-14.12,;57.39,-15.67,;56.06,-13.36,;54.72,-14.12,;54.72,-15.66,;53.39,-13.35,;53.39,-11.82,;54.72,-11.04,;54.73,-9.5,;56.06,-8.74,;57.4,-9.5,;57.4,-11.04,;56.06,-11.82,;52.05,-14.12,;50.71,-13.35,;50.71,-11.81,;49.38,-14.11,;49.38,-15.66,;50.71,-16.43,;52.12,-15.8,;53.13,-16.95,;52.36,-18.29,;52.85,-19.75,;51.81,-20.91,;50.3,-20.58,;49.84,-19.12,;50.87,-17.97,;48.05,-13.35,;46.71,-14.11,;46.71,-15.65,;45.38,-13.34,;45.38,-11.81,;46.71,-11.03,;46.71,-9.49,;45.38,-8.73,;48.05,-8.72,;44.04,-14.11,;42.71,-13.34,;42.71,-11.8,;41.37,-14.1,;41.37,-15.65,;42.71,-16.42,;42.71,-17.97,;41.37,-18.73,;44.04,-18.73,;40.03,-13.34,;38.7,-14.1,;38.7,-15.64,;37.37,-13.33,;37.37,-11.8,;38.7,-11.02,;40.03,-11.8,;38.7,-9.48,;36.03,-14.1,;34.69,-13.33,;34.69,-11.79,;33.37,-14.09,;33.37,-15.64,;34.69,-16.41,;36.03,-15.64,;34.69,-17.96,;32.03,-13.33,;30.7,-14.09,;30.7,-15.63,;29.35,-13.33,;29.35,-11.79,;30.7,-11.01,;32.03,-11.79,;30.7,-9.47,;28.03,-14.09,;26.69,-13.32,;26.69,-11.78,;25.36,-14.08,;25.36,-15.63,;24.01,-13.32,;22.69,-14.08,;22.69,-15.62,;21.35,-13.32,;20.02,-14.08,;18.68,-13.31,;18.68,-11.77,;17.35,-14.07,;17.35,-15.62,;18.68,-16.4,;18.67,-17.94,;19.99,-18.71,;21.33,-17.95,;21.33,-16.41,;20,-15.62,;16.01,-13.31,;14.67,-14.07,;14.67,-15.62,;13.34,-13.31,;13.34,-11.77,;14.68,-10.99,;16.01,-11.77,;14.68,-9.45,;12.01,-14.07,;10.69,-13.29,;10.71,-11.76,;9.36,-14.04,;8.04,-13.26,;6.72,-14,;5.39,-13.21,;5.41,-11.67,;6.75,-10.93,;8.07,-11.72,;7.16,-9.45,;8.65,-9.06,;6.08,-8.36,;4.08,-10.88,;2.75,-11.63,;2.73,-13.16,;1.38,-13.9,;.07,-13.12,;-1.29,-13.86,;.09,-11.58,;1.44,-10.84,;1.45,-9.3,;2.8,-8.57,;2.82,-7.03,;4.17,-6.27,;4.18,-4.72,;5.48,-7.07,;5.45,-8.6,;4.11,-9.35,;21.35,-11.78,;20.02,-11,;22.69,-11,;62.73,-14.13,;62.73,-15.67,;64.07,-13.37,;65.4,-14.13,;65.4,-15.68,;66.74,-13.37,;66.74,-11.83,;68.07,-14.13,;69.41,-13.37,;69.41,-11.83,;70.74,-11.05,;70.74,-14.14,;72.07,-13.38,;70.74,-15.68,)|
Show InChI InChI=1S/C100H120N18O32S/c1-46(2)33-66(90(139)103-49(6)87(136)116-74(45-119)84(101)133)109-85(134)48(5)104-91(140)68(35-52-17-11-9-12-18-52)112-93(142)70(37-54-44-102-63-22-16-15-21-58(54)63)114-89(138)65(30-32-78(125)126)107-88(137)64(29-31-77(123)124)108-92(141)67(34-47(3)4)111-95(144)72(42-80(129)130)115-94(143)71(41-79(127)128)110-86(135)50(7)105-98(147)83(51(8)120)118-97(146)69(36-53-19-13-10-14-20-53)113-96(145)73(43-81(131)132)117-100(151)106-55-23-26-59(62(38-55)99(148)149)82-60-27-24-56(121)39-75(60)150-76-40-57(122)25-28-61(76)82/h9-28,38-40,44,46-51,64-74,83,102,119-121H,29-37,41-43,45H2,1-8H3,(H2,101,133)(H,103,139)(H,104,140)(H,105,147)(H,107,137)(H,108,141)(H,109,134)(H,110,135)(H,111,144)(H,112,142)(H,113,145)(H,114,138)(H,115,143)(H,116,136)(H,118,146)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,148,149)(H2,106,117,151)/t48-,49-,50-,51+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,83-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 480n/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