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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 = 'BDBM50006723'   
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))
BDBM50006723
PNG
(CHEMBL3236542)
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@@]1(C)CCC\C=C/CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)C(O)=O |r,wU:73.77,38.41,13.13,121.129,107.116,58.61,4.3,48.51,wD:62.65,113.121,24.25,129.137,53.56,8.8,c:46,(64.25,-11.74,;62.92,-10.98,;62.92,-9.45,;61.58,-11.74,;61.58,-13.27,;60.26,-14.04,;58.93,-13.27,;58.93,-11.74,;57.61,-14.04,;57.61,-15.58,;56.27,-13.27,;54.95,-14.03,;54.95,-15.58,;53.61,-13.26,;53.61,-11.74,;54.95,-10.96,;54.95,-9.44,;56.28,-8.66,;57.61,-9.44,;57.61,-10.97,;56.28,-11.74,;52.29,-14.03,;50.94,-13.26,;50.94,-11.73,;49.62,-14.03,;49.62,-15.57,;50.94,-16.33,;52.35,-15.72,;53.38,-16.85,;52.6,-18.19,;53.09,-19.65,;52.05,-20.79,;50.55,-20.47,;50.08,-19,;51.1,-17.86,;48.29,-13.26,;46.96,-14.02,;46.96,-15.57,;45.63,-13.25,;46.72,-12.15,;44.86,-11.91,;45.62,-10.58,;44.86,-9.25,;45.62,-7.92,;44.85,-6.6,;31.93,-9.85,;31.54,-11.33,;30.06,-11.74,;29.67,-13.23,;28.89,-11.9,;28.35,-14.01,;27.02,-13.23,;27.02,-11.7,;25.68,-14,;25.68,-15.54,;24.35,-13.22,;23.02,-14,;23.02,-15.53,;21.69,-13.22,;20.36,-14,;19.04,-13.22,;19.04,-11.69,;17.71,-13.99,;17.71,-15.53,;19.04,-16.3,;20.36,-15.53,;21.69,-16.3,;21.69,-17.83,;20.36,-18.6,;19.03,-17.83,;16.38,-13.22,;15.05,-13.99,;15.05,-15.52,;13.71,-13.22,;13.71,-11.68,;15.05,-10.92,;16.38,-11.68,;15.05,-9.38,;12.38,-13.99,;11,-13.17,;11.02,-11.56,;9.59,-13.96,;8.21,-13.13,;6.81,-13.91,;5.42,-13.09,;5.44,-11.47,;6.85,-10.69,;8.24,-11.52,;7.28,-9.13,;8.84,-8.72,;6.15,-7.98,;4.04,-10.64,;2.64,-11.42,;2.62,-13.03,;1.2,-13.82,;-.19,-12.99,;-1.61,-13.77,;-.15,-11.37,;1.26,-10.59,;1.27,-8.97,;2.7,-8.2,;2.72,-6.58,;4.13,-5.79,;4.15,-4.16,;5.52,-6.63,;5.48,-8.24,;4.08,-9.03,;21.69,-11.69,;20.36,-10.93,;23.02,-10.93,;31,-14.01,;31,-15.55,;32.33,-13.24,;33.66,-14.01,;33.66,-15.55,;34.99,-16.31,;36.32,-15.55,;34.99,-17.85,;34.99,-13.24,;34.99,-11.71,;36.32,-14.02,;37.65,-13.24,;37.65,-11.71,;38.98,-10.94,;40.32,-11.71,;38.98,-9.42,;38.98,-14.02,;38.98,-15.56,;40.31,-13.25,;41.64,-14.03,;41.64,-15.56,;42.97,-16.32,;42.97,-17.86,;41.64,-18.63,;44.3,-18.63,;42.97,-13.25,;42.97,-11.72,;44.3,-14.02,;62.92,-14.05,;64.24,-13.28,;62.92,-15.59,)|
Show InChI InChI=1S/C99H120N16O25S/c1-51(2)40-69-86(127)105-68(36-37-79(120)121)91(132)115-99(9,96(139)110-72(44-58-50-101-67-29-21-20-28-62(58)67)87(128)107-70(42-56-24-16-14-17-25-56)85(126)102-53(5)83(124)109-75(94(136)137)41-52(3)4)39-23-13-11-10-12-22-38-98(8,95(138)111-73(48-78(100)119)88(129)106-69)114-84(125)54(6)103-92(133)82(55(7)116)113-90(131)71(43-57-26-18-15-19-27-57)108-89(130)74(49-80(122)123)112-97(141)104-59-30-33-63(66(45-59)93(134)135)81-64-34-31-60(117)46-76(64)140-77-47-61(118)32-35-65(77)81/h10-11,14-21,24-35,45-47,50-55,68-75,82,101,116-117H,12-13,22-23,36-44,48-49H2,1-9H3,(H2,100,119)(H,102,126)(H,103,133)(H,105,127)(H,106,129)(H,107,128)(H,108,130)(H,109,124)(H,110,139)(H,111,138)(H,113,131)(H,114,125)(H,115,132)(H,120,121)(H,122,123)(H,134,135)(H,136,137)(H2,104,112,141)/b11-10-/t53-,54-,55+,68-,69-,70-,71-,72-,73-,74-,75-,82-,98+,99+/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 3.70E+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