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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Induced myeloid leukemia cell differentiation protein Mcl-1' and Ligand = 'BDBM50393841'   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50393841
PNG
(CHEMBL2159743)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(O)=O |r,wU:104.105,94.95,74.82,38.43,19.26,4.4,125.127,142.144,160.163,174.177,wD:99.100,85.91,62.71,47.54,30.34,8.15,119.121,133.135,153.156,168.171,185.189,(45.93,-13.5,;44.58,-14.25,;44.56,-15.79,;43.22,-16.54,;43.2,-18.09,;41.85,-18.83,;40.53,-18.05,;40.55,-16.5,;39.19,-18.79,;39.16,-20.33,;40.48,-21.12,;40.47,-22.66,;41.79,-23.45,;41.77,-24.99,;40.42,-25.74,;43.09,-25.78,;37.86,-18.01,;36.52,-18.76,;36.5,-20.3,;35.2,-17.97,;35.21,-16.43,;36.56,-15.68,;36.58,-14.14,;37.93,-13.39,;37.95,-11.85,;36.63,-11.06,;39.29,-11.1,;33.85,-18.73,;32.53,-17.94,;32.55,-16.4,;31.19,-18.68,;31.16,-20.23,;32.48,-21.01,;32.47,-22.56,;33.83,-20.27,;29.86,-17.9,;28.52,-18.64,;28.49,-20.18,;27.2,-17.86,;27.21,-16.32,;28.56,-15.57,;28.58,-14.02,;27.26,-13.24,;29.93,-13.28,;25.85,-18.61,;24.53,-17.82,;24.55,-16.28,;23.18,-18.57,;23.16,-20.11,;24.48,-20.9,;24.47,-22.44,;25.79,-23.23,;25.76,-24.77,;24.41,-25.52,;27.09,-25.56,;21.86,-17.78,;20.51,-18.54,;20.49,-20.08,;19.2,-17.75,;17.85,-18.5,;16.52,-17.71,;16.55,-16.17,;15.18,-18.46,;15.16,-20,;16.48,-20.79,;17.83,-20.04,;19.15,-20.83,;19.13,-22.37,;20.45,-23.16,;17.78,-23.12,;16.46,-22.33,;13.86,-17.67,;12.51,-18.42,;12.5,-19.96,;11.2,-17.63,;11.21,-16.1,;12.56,-15.34,;12.58,-13.8,;13.93,-13.05,;13.94,-11.51,;12.62,-10.72,;15.29,-10.76,;9.85,-18.39,;8.52,-17.6,;8.55,-16.06,;7.18,-18.35,;7.16,-19.89,;8.48,-20.68,;8.46,-22.22,;7.12,-22.97,;9.78,-23.01,;5.86,-17.56,;4.51,-18.31,;4.49,-19.85,;3.19,-17.53,;3.21,-15.98,;1.85,-18.27,;.52,-17.48,;.55,-15.94,;-.82,-18.23,;-.84,-19.77,;-2.14,-17.45,;-3.49,-18.2,;-3.51,-19.74,;-4.81,-17.41,;-6.15,-18.16,;-4.79,-15.87,;-3.44,-15.12,;-2.05,-15.76,;-1,-14.64,;-1.75,-13.29,;-1.26,-11.84,;-2.27,-10.67,;-3.78,-10.98,;-4.28,-12.43,;-3.26,-13.59,;44.52,-18.87,;44.5,-20.42,;45.86,-18.12,;47.19,-18.91,;47.17,-20.45,;48.49,-21.24,;48.53,-18.16,;48.55,-16.62,;49.85,-18.95,;51.2,-18.19,;51.22,-16.66,;52.57,-15.9,;53.89,-16.69,;52.59,-14.36,;52.52,-18.98,;52.5,-20.52,;53.86,-18.23,;55.19,-19.02,;55.17,-20.56,;56.49,-21.35,;56.47,-22.89,;55.12,-23.64,;57.79,-23.68,;56.53,-18.27,;56.55,-16.73,;57.86,-19.06,;59.2,-18.31,;59.22,-16.77,;60.56,-16.02,;61.89,-16.8,;63.23,-16.05,;63.25,-14.51,;61.93,-13.72,;60.59,-14.48,;60.52,-19.1,;60.5,-20.64,;61.87,-18.34,;63.19,-19.13,;63.17,-20.67,;64.49,-21.46,;61.82,-21.43,;64.54,-18.38,;64.55,-16.84,;65.86,-19.17,;67.2,-18.42,;67.22,-16.88,;68.56,-16.13,;69.89,-16.92,;68.59,-14.59,;68.52,-19.2,;68.5,-20.75,;69.87,-18.46,;71.19,-19.25,;71.17,-20.79,;72.5,-21.57,;72.54,-18.49,;72.56,-16.95,;73.86,-19.28,;75.2,-18.53,;75.23,-16.99,;76.56,-16.24,;77.89,-17.03,;79.24,-16.27,;79.26,-14.74,;77.93,-13.95,;76.59,-14.7,;76.52,-19.32,;76.5,-20.86,;77.87,-18.57,;79.19,-19.35,;79.17,-20.89,;80.5,-21.68,;80.47,-23.22,;81.79,-24.01,;81.77,-25.55,;80.54,-18.61,;81.86,-19.4,;80.56,-17.07,)|
Show InChI InChI=1S/C121H183N37O35S/c1-61(2)50-82(150-106(181)78(38-41-92(164)165)146-101(176)73(29-18-45-133-118(125)126)141-91(163)58-138-100(175)83(53-67-33-35-69(161)36-34-67)151-104(179)76(32-21-48-136-121(131)132)144-105(180)77(37-40-90(124)162)142-98(173)64(6)139-97(172)63(5)140-99(174)71(123)54-68-57-137-72-27-15-14-26-70(68)72)109(184)145-75(31-20-47-135-120(129)130)102(177)143-74(30-19-46-134-119(127)128)103(178)148-80(43-49-194-7)108(183)156-88(59-159)115(190)154-86(55-94(168)169)111(186)147-79(39-42-93(166)167)107(182)152-85(52-66-24-12-9-13-25-66)113(188)158-96(62(3)4)116(191)155-87(56-95(170)171)112(187)157-89(60-160)114(189)153-84(51-65-22-10-8-11-23-65)110(185)149-81(117(192)193)28-16-17-44-122/h8-15,22-27,33-36,57,61-64,71,73-89,96,137,159-161H,16-21,28-32,37-56,58-60,122-123H2,1-7H3,(H2,124,162)(H,138,175)(H,139,172)(H,140,174)(H,141,163)(H,142,173)(H,143,177)(H,144,180)(H,145,184)(H,146,176)(H,147,186)(H,148,178)(H,149,185)(H,150,181)(H,151,179)(H,152,182)(H,153,189)(H,154,190)(H,155,191)(H,156,183)(H,157,187)(H,158,188)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,192,193)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t63-,64-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,96-/m0/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding aft...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair