Therapeutic Targets Database
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TTD Drug ID: DNC006895

Drug Information
NameQEDIIRNIARHLAQVGDSMDR
IndicationNot AvailableExperimental    
Structure

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InChI1S/C100H169N35O34S/c1-14-46(8)75(133-90(161)61(36-68(104)139)128-
82(153)54(21-18-31-113-99(107)108)124-95(166)76(47(9)15-2)135-96(
167)77(48(10)16-3)134-91(162)64(39-73(147)148)130-83(154)56(25-28
-70(141)142)122-80(151)52(101)23-26-66(102)137)94(165)118-50(12)7
9(150)120-53(20-17-30-112-98(105)106)81(152)127-60(35-51-40-111-4
3-116-51)87(158)126-59(34-44(4)5)86(157)117-49(11)78(149)121-55(2
4-27-67(103)138)85(156)132-74(45(6)7)93(164)115-41-69(140)119-62(
37-71(143)144)88(159)131-65(42-136)92(163)123-57(29-33-170-13)84(
155)129-63(38-72(145)146)89(160)125-58(97(168)169)22-19-32-114-10
0(109)110/h40,43-50,52-65,74-77,136H,14-39,41-42,101H2,1-13H3,(H2
,102,137)(H2,103,138)(H2,104,139)(H,111,116)(H,115,164)(H,117,157
)(H,118,165)(H,119,140)(H,120,150)(H,121,149)(H,122,151)(H,123,16
3)(H,124,166)(H,125,160)(H,126,158)(H,127,152)(H,128,153)(H,129,1
55)(H,130,154)(H,131,159)(H,132,156)(H,133,161)(H,134,162)(H,135,
167)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,168,169)(H4,10
5,106,112)(H4,107,108,113)(H4,109,110,114)/t46-,47-,48-,49-,50-,5
2-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76
-,77-/m0/s1
InChIKeyLBBXBBBHAYODPZ-GVIMSCNFSA-N
Canonical SMILESCCC(C)C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(C)C)C
(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC
(CO)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=
O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)O)NC
(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)N    
Isomeric SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]
(CC1=CNC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=
O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]
(CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC
(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H]
(C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)N
TargetApoptosis regulator Bcl-2Inhibitor[1]
Apoptosis regulator Bcl-XInhibitor[1]
Induced myeloid leukemia cell differentiation protein Mcl-1Inhibitor[1]
Ref 1J Med Chem. 2006 Oct 19;49(21):6139-42.Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins. To Reference



 

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