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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 = 'BDBM50006679'   
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))
BDBM50006679
PNG
(CHEMBL3236300)
Show SMILES CC(C)C[C@H](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](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O |r,wU:16.16,29.29,4.3,116.123,44.45,78.84,93.98,wD:84.89,8.8,33.33,102.107,24.24,127.135,(45.14,-14.1,;43.8,-13.34,;43.8,-11.8,;42.46,-14.1,;42.46,-15.64,;41.13,-16.41,;39.8,-15.64,;39.8,-14.1,;38.47,-16.41,;38.47,-17.95,;39.8,-18.71,;41.13,-17.95,;39.8,-20.26,;37.13,-15.63,;35.81,-16.4,;35.81,-17.95,;34.47,-15.64,;34.47,-14.09,;35.81,-13.33,;37.13,-14.09,;35.81,-11.79,;33.14,-16.41,;31.8,-15.63,;31.8,-14.09,;30.47,-16.41,;30.47,-17.95,;29.14,-15.63,;27.8,-16.4,;27.8,-17.94,;26.47,-15.63,;25.15,-16.4,;23.81,-15.62,;23.81,-14.09,;22.47,-16.4,;22.47,-17.94,;23.81,-18.7,;23.8,-20.24,;25.12,-21.02,;26.45,-20.25,;26.45,-18.71,;25.13,-17.94,;21.14,-15.62,;19.81,-16.4,;19.81,-17.93,;18.48,-15.62,;18.48,-14.08,;19.81,-13.31,;21.15,-14.08,;19.81,-11.78,;17.14,-16.4,;15.82,-15.61,;15.84,-14.07,;14.47,-16.36,;13.15,-15.58,;11.82,-16.32,;10.49,-15.53,;10.51,-13.99,;11.86,-13.24,;13.19,-14.03,;12.27,-11.76,;13.76,-11.37,;11.19,-10.66,;9.18,-13.2,;7.85,-13.94,;7.83,-15.48,;6.47,-16.23,;5.15,-15.44,;3.79,-16.19,;5.18,-13.9,;6.52,-13.15,;6.54,-11.61,;7.9,-10.87,;7.92,-9.32,;9.26,-8.57,;9.28,-7.01,;10.59,-9.37,;10.56,-10.9,;9.21,-11.66,;26.47,-14.09,;25.15,-13.32,;27.8,-13.32,;43.8,-16.41,;43.8,-17.96,;45.13,-15.64,;46.46,-16.42,;46.46,-17.96,;47.8,-18.72,;47.8,-20.27,;46.45,-21.04,;49.12,-21.04,;47.8,-15.65,;47.8,-14.11,;49.13,-16.42,;50.46,-15.65,;50.46,-14.11,;51.79,-13.35,;51.79,-11.81,;50.46,-11.04,;53.14,-11.04,;51.79,-16.42,;51.79,-17.97,;53.13,-15.65,;54.46,-16.43,;54.46,-17.97,;55.79,-18.73,;57.19,-18.12,;58.22,-19.26,;57.46,-20.59,;57.92,-22.06,;56.9,-23.21,;55.39,-22.88,;54.91,-21.42,;55.95,-20.27,;55.79,-15.66,;55.79,-14.12,;57.12,-16.43,;58.46,-15.66,;58.46,-14.12,;59.79,-13.36,;59.79,-11.82,;61.13,-11.05,;62.46,-11.82,;62.46,-13.36,;61.12,-14.13,;59.79,-16.43,;59.79,-17.98,;61.12,-15.66,;62.45,-16.44,;62.45,-17.98,;63.79,-15.67,;65.13,-16.44,;63.79,-14.13,)|
Show InChI InChI=1S/C88H99N15O28S/c1-41(2)30-59(80(122)95-57(26-28-68(107)108)77(119)94-58(27-29-69(109)110)78(120)100-62(33-47-40-90-56-19-13-12-18-51(47)56)81(123)98-60(31-45-14-8-6-9-15-45)79(121)91-42(3)75(89)117)97-83(125)64(38-71(113)114)101-82(124)63(37-70(111)112)96-76(118)43(4)92-86(128)74(44(5)104)103-85(127)61(32-46-16-10-7-11-17-46)99-84(126)65(39-72(115)116)102-88(132)93-48-20-23-52(55(34-48)87(129)130)73-53-24-21-49(105)35-66(53)131-67-36-50(106)22-25-54(67)73/h6-25,34-36,40-44,57-65,74,90,104-105H,26-33,37-39H2,1-5H3,(H2,89,117)(H,91,121)(H,92,128)(H,94,119)(H,95,122)(H,96,118)(H,97,125)(H,98,123)(H,99,126)(H,100,120)(H,101,124)(H,103,127)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,129,130)(H2,93,102,132)/t42-,43-,44+,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-/m0/s1
PDB

UniProtKB/SwissProt

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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 910n/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