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SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O

InChI Key: InChIKey=VQCCSOSHHAIIAK-UNLWMDRDSA-N

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 4 hits for monomerid = 218788   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Bcl-2-related protein A1 [1-149]


(Homo sapiens (Human))		BDBM218788
PNG
(Ac-CATQLRRFGDKLNFRQKLLN-NH2 | hNOXA)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
Show InChI InChI=1S/C108H180N36O28S/c1-54(2)43-71(139-96(163)69(35-37-81(112)148)135-105(172)86(59(10)145)144-88(155)58(9)126-104(171)79(53-173)127-60(11)146)97(164)132-65(31-22-40-122-106(116)117)90(157)130-67(33-24-42-124-108(120)121)94(161)141-75(47-61-25-14-12-15-26-61)89(156)125-52-84(151)128-78(51-85(152)153)103(170)131-64(30-19-21-39-110)93(160)138-74(46-57(7)8)100(167)143-77(50-83(114)150)102(169)142-76(48-62-27-16-13-17-28-62)101(168)133-66(32-23-41-123-107(118)119)91(158)134-68(34-36-80(111)147)95(162)129-63(29-18-20-38-109)92(159)137-73(45-56(5)6)99(166)140-72(44-55(3)4)98(165)136-70(87(115)154)49-82(113)149/h12-17,25-28,54-59,63-79,86,145,173H,18-24,29-53,109-110H2,1-11H3,(H2,111,147)(H2,112,148)(H2,113,149)(H2,114,150)(H2,115,154)(H,125,156)(H,126,171)(H,127,146)(H,128,151)(H,129,162)(H,130,157)(H,131,170)(H,132,164)(H,133,168)(H,134,158)(H,135,172)(H,136,165)(H,137,159)(H,138,160)(H,139,163)(H,140,166)(H,141,161)(H,142,169)(H,143,167)(H,144,155)(H,152,153)(H4,116,117,122)(H4,118,119,123)(H4,120,121,124)/t58-,59+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.5n/an/an/an/an/an/a



University of California, Riverside



Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth...

ACS Chem Biol 12: 444-455 (2017)


Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM218788
PNG
(Ac-CATQLRRFGDKLNFRQKLLN-NH2 | hNOXA)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
Show InChI InChI=1S/C108H180N36O28S/c1-54(2)43-71(139-96(163)69(35-37-81(112)148)135-105(172)86(59(10)145)144-88(155)58(9)126-104(171)79(53-173)127-60(11)146)97(164)132-65(31-22-40-122-106(116)117)90(157)130-67(33-24-42-124-108(120)121)94(161)141-75(47-61-25-14-12-15-26-61)89(156)125-52-84(151)128-78(51-85(152)153)103(170)131-64(30-19-21-39-110)93(160)138-74(46-57(7)8)100(167)143-77(50-83(114)150)102(169)142-76(48-62-27-16-13-17-28-62)101(168)133-66(32-23-41-123-107(118)119)91(158)134-68(34-36-80(111)147)95(162)129-63(29-18-20-38-109)92(159)137-73(45-56(5)6)99(166)140-72(44-55(3)4)98(165)136-70(87(115)154)49-82(113)149/h12-17,25-28,54-59,63-79,86,145,173H,18-24,29-53,109-110H2,1-11H3,(H2,111,147)(H2,112,148)(H2,113,149)(H2,114,150)(H2,115,154)(H,125,156)(H,126,171)(H,127,146)(H,128,151)(H,129,162)(H,130,157)(H,131,170)(H,132,164)(H,133,168)(H,134,158)(H,135,172)(H,136,165)(H,137,159)(H,138,160)(H,139,163)(H,140,166)(H,141,161)(H,142,169)(H,143,167)(H,144,155)(H,152,153)(H4,116,117,122)(H4,118,119,123)(H4,120,121,124)/t58-,59+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-/m0/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 228n/an/an/an/an/an/a



University of California, Riverside



Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth...

ACS Chem Biol 12: 444-455 (2017)


Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3
More data for this
Ligand-Target Pair
Isoform Bcl-X(L) of Bcl-2-like protein 1 (Bcl-xL)


(Homo sapiens (Human))		BDBM218788
PNG
(Ac-CATQLRRFGDKLNFRQKLLN-NH2 | hNOXA)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
Show InChI InChI=1S/C108H180N36O28S/c1-54(2)43-71(139-96(163)69(35-37-81(112)148)135-105(172)86(59(10)145)144-88(155)58(9)126-104(171)79(53-173)127-60(11)146)97(164)132-65(31-22-40-122-106(116)117)90(157)130-67(33-24-42-124-108(120)121)94(161)141-75(47-61-25-14-12-15-26-61)89(156)125-52-84(151)128-78(51-85(152)153)103(170)131-64(30-19-21-39-110)93(160)138-74(46-57(7)8)100(167)143-77(50-83(114)150)102(169)142-76(48-62-27-16-13-17-28-62)101(168)133-66(32-23-41-123-107(118)119)91(158)134-68(34-36-80(111)147)95(162)129-63(29-18-20-38-109)92(159)137-73(45-56(5)6)99(166)140-72(44-55(3)4)98(165)136-70(87(115)154)49-82(113)149/h12-17,25-28,54-59,63-79,86,145,173H,18-24,29-53,109-110H2,1-11H3,(H2,111,147)(H2,112,148)(H2,113,149)(H2,114,150)(H2,115,154)(H,125,156)(H,126,171)(H,127,146)(H,128,151)(H,129,162)(H,130,157)(H,131,170)(H,132,164)(H,133,168)(H,134,158)(H,135,172)(H,136,165)(H,137,159)(H,138,160)(H,139,163)(H,140,166)(H,141,161)(H,142,169)(H,143,167)(H,144,155)(H,152,153)(H4,116,117,122)(H4,118,119,123)(H4,120,121,124)/t58-,59+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



University of California, Riverside



Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth...

ACS Chem Biol 12: 444-455 (2017)


Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM218788
PNG
(Ac-CATQLRRFGDKLNFRQKLLN-NH2 | hNOXA)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
Show InChI InChI=1S/C108H180N36O28S/c1-54(2)43-71(139-96(163)69(35-37-81(112)148)135-105(172)86(59(10)145)144-88(155)58(9)126-104(171)79(53-173)127-60(11)146)97(164)132-65(31-22-40-122-106(116)117)90(157)130-67(33-24-42-124-108(120)121)94(161)141-75(47-61-25-14-12-15-26-61)89(156)125-52-84(151)128-78(51-85(152)153)103(170)131-64(30-19-21-39-110)93(160)138-74(46-57(7)8)100(167)143-77(50-83(114)150)102(169)142-76(48-62-27-16-13-17-28-62)101(168)133-66(32-23-41-123-107(118)119)91(158)134-68(34-36-80(111)147)95(162)129-63(29-18-20-38-109)92(159)137-73(45-56(5)6)99(166)140-72(44-55(3)4)98(165)136-70(87(115)154)49-82(113)149/h12-17,25-28,54-59,63-79,86,145,173H,18-24,29-53,109-110H2,1-11H3,(H2,111,147)(H2,112,148)(H2,113,149)(H2,114,150)(H2,115,154)(H,125,156)(H,126,171)(H,127,146)(H,128,151)(H,129,162)(H,130,157)(H,131,170)(H,132,164)(H,133,168)(H,134,158)(H,135,172)(H,136,165)(H,137,159)(H,138,160)(H,139,163)(H,140,166)(H,141,161)(H,142,169)(H,143,167)(H,144,155)(H,152,153)(H4,116,117,122)(H4,118,119,123)(H4,120,121,124)/t58-,59+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



University of California, Riverside



Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth...

ACS Chem Biol 12: 444-455 (2017)


Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3
More data for this
Ligand-Target Pair