BDBM50393840 CHEMBL2159742

SMILES: CC[C@H](C)[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](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=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](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(O)=O

InChI Key: InChIKey=PFRLJDXQSSWCKN-WBHCNHBUSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50393840   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50393840 (CHEMBL2159742) Show SMILES CC[C@H](C)[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](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=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](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(O)=O |r,wU:83.90,108.111,65.77,112.115,56.56,38.43,19.26,4.4,123.125,140.142,159.163,176.180,wD:99.102,92.93,79.81,61.61,47.52,30.34,8.15,2.2,131.133,151.154,164.167,188.194,(43.72,3.6,;43.72,2.06,;45.05,1.29,;46.38,2.06,;45.05,-.25,;43.72,-1.02,;42.38,-.25,;42.38,1.29,;41.05,-1.02,;41.05,-2.56,;42.38,-3.33,;42.38,-4.87,;43.72,-5.64,;43.72,-7.18,;42.38,-7.95,;45.05,-7.95,;39.72,-.25,;38.38,-1.02,;38.38,-2.56,;37.05,-.25,;37.05,1.29,;38.38,2.06,;38.38,3.6,;39.72,4.37,;39.72,5.91,;38.38,6.68,;41.05,6.68,;35.72,-1.02,;34.38,-.25,;34.38,1.29,;33.04,-1.02,;33.04,-2.56,;34.38,-3.33,;34.38,-4.87,;35.72,-2.56,;31.72,-.25,;30.38,-1.02,;30.38,-2.56,;29.04,-.25,;29.04,1.29,;30.38,2.06,;30.38,3.6,;29.04,4.37,;31.72,4.37,;27.71,-1.02,;26.38,-.25,;26.38,1.29,;25.05,-1.02,;25.05,-2.56,;26.38,-3.33,;26.38,-4.87,;25.05,-5.64,;27.71,-5.64,;23.71,-.25,;22.38,-1.02,;22.38,-2.56,;21.04,-.25,;21.04,1.29,;19.71,-1.02,;18.38,-.25,;18.38,1.29,;17.05,-1.02,;15.71,-.25,;14.37,-1.02,;14.37,-2.56,;13.04,-.25,;13.04,1.29,;14.37,2.06,;15.78,1.43,;16.81,2.58,;16.04,3.91,;16.52,5.38,;15.5,6.52,;13.99,6.21,;13.52,4.75,;14.54,3.59,;11.71,-1.02,;10.37,-.25,;10.37,1.29,;9.05,-1.02,;7.71,-.25,;6.37,-1.02,;6.37,-2.56,;5.04,-.25,;5.04,1.29,;6.37,2.06,;6.37,3.6,;5.04,4.37,;7.71,4.37,;3.71,-1.02,;2.37,-.25,;2.37,1.29,;1.04,-1.02,;.88,-2.55,;-.63,-2.88,;-1.4,-1.54,;-.37,-.39,;-.69,1.11,;.4,2.2,;-2.17,1.52,;-2.58,3,;-3.26,.43,;-2.87,-1.06,;-3.95,-2.15,;-3.56,-3.64,;-4.65,-4.73,;-4.25,-6.22,;-6.13,-4.33,;9.05,-2.56,;10.37,-3.33,;7.71,-3.33,;7.71,-4.87,;17.05,-2.56,;18.38,-3.33,;15.71,-3.33,;15.71,-4.87,;46.38,-1.02,;46.38,-2.56,;47.72,-.25,;49.05,-1.02,;50.38,-.25,;50.38,1.29,;51.72,-1.02,;53.06,-.25,;53.06,1.29,;54.39,2.06,;55.72,1.29,;54.39,3.6,;54.39,-1.02,;54.39,-2.56,;55.72,-.25,;57.05,-1.02,;57.05,-2.56,;58.39,-3.33,;58.39,-4.87,;57.05,-5.64,;59.72,-5.64,;58.39,-.25,;58.39,1.29,;59.72,-1.02,;61.05,-.25,;61.05,1.29,;62.39,2.06,;62.39,3.6,;63.72,4.37,;65.05,3.6,;65.05,2.06,;63.72,1.29,;62.39,-1.02,;62.39,-2.56,;63.72,-.25,;65.06,-1.02,;65.06,-2.56,;66.39,-3.33,;67.73,-2.56,;66.39,-4.87,;66.39,-.25,;66.39,1.29,;67.73,-1.02,;69.05,-.25,;69.05,1.29,;70.39,-1.02,;70.39,-2.56,;71.73,-.25,;73.06,-1.02,;73.06,-2.56,;74.39,-3.33,;74.39,-4.86,;75.73,-5.63,;77.06,-4.86,;78.39,-5.63,;77.06,-3.33,;75.73,-2.56,;74.39,-.25,;74.39,1.29,;75.73,-1.02,;77.06,-.25,;77.06,1.29,;78.39,2.06,;78.39,3.6,;79.72,4.37,;81.06,3.6,;82.39,4.37,;81.06,2.06,;79.72,1.29,;78.39,-1.02,;78.39,-2.56,;79.73,-.25,;81.06,-1.02,;81.06,-2.56,;82.39,-.25,;83.73,-1.02,;82.39,1.29,)| Show InChI InChI=1S/C124H184N34O35/c1-12-62(6)98(117(188)138-60-93(163)142-89(58-97(170)171)114(185)147-81(42-46-95(166)167)106(177)151-86(53-68-24-16-15-17-25-68)113(184)153-88(57-92(127)162)110(181)139-65(9)102(173)149-85(55-70-34-38-73(160)39-35-70)112(183)152-84(109(180)141-67(11)121(192)193)54-69-32-36-72(159)37-33-69)155-107(178)78(30-22-50-136-124(132)133)144-103(174)77(29-21-49-135-123(130)131)145-111(182)83(52-61(4)5)150-105(176)80(41-45-94(164)165)146-104(175)79(40-44-91(126)161)143-101(172)66(10)140-118(189)99(63(7)13-2)157-115(186)87(56-71-59-137-76-28-19-18-26-74(71)76)154-119(190)100(64(8)14-3)156-108(179)82(43-47-96(168)169)148-116(187)90-31-23-51-158(90)120(191)75(125)27-20-48-134-122(128)129/h15-19,24-26,28,32-39,59,61-67,75,77-90,98-100,137,159-160H,12-14,20-23,27,29-31,40-58,60,125H2,1-11H3,(H2,126,161)(H2,127,162)(H,138,188)(H,139,181)(H,140,189)(H,141,180)(H,142,163)(H,143,172)(H,144,174)(H,145,182)(H,146,175)(H,147,185)(H,148,187)(H,149,173)(H,150,176)(H,151,177)(H,152,183)(H,153,184)(H,154,190)(H,155,178)(H,156,179)(H,157,186)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,192,193)(H4,128,129,134)(H4,130,131,135)(H4,132,133,136)/t62-,63-,64-,65-,66-,67-,75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,98-,99-,100-/m0/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/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