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BDBM50115784 CHEMBL3609038

SMILES: [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@]1([H])CSSC[C@]3([H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@]([H])(NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC2=O)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=YUWLUQFZKRMTDE-NSWGVZOMSA-N

Data: 4 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 4 hits for monomerid = 50115784   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115784
PNG
(CHEMBL3609038)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O
Show InChI InChI=1S/C169H275N57O48S7/c1-11-84(4)126-163(272)226-62-31-45-122(226)158(267)204-98(39-20-24-55-172)139(248)212-113(73-228)150(259)198-103(44-30-61-191-169(184)185)140(249)216-120-80-279-278-78-118-155(264)200-100(41-27-58-188-166(178)179)134(243)196-99(40-21-25-56-173)143(252)223-129(88(8)233)161(270)219-116(133(242)192-71-124(237)221-127(86(6)231)160(269)220-121(164(273)274)81-281-280-79-119(218-153(262)112(72-227)211-132(241)95(174)36-26-57-187-165(176)177)156(265)201-102(43-29-60-190-168(182)183)138(247)210-111(69-125(238)239)149(258)224-130(89(9)234)162(271)222-126)76-276-277-77-117(215-141(250)104(50-51-123(175)236)202-145(254)107(65-90-32-14-12-15-33-90)205-131(240)85(5)194-159(268)128(87(7)232)225-157(120)266)154(263)199-97(38-19-23-54-171)136(245)209-110(68-93-70-186-82-193-93)148(257)214-114(74-229)151(260)203-105(52-63-275-10)142(251)195-96(37-18-22-53-170)135(244)207-109(67-92-46-48-94(235)49-47-92)146(255)197-101(42-28-59-189-167(180)181)137(246)206-106(64-83(2)3)144(253)213-115(75-230)152(261)208-108(147(256)217-118)66-91-34-16-13-17-35-91/h12-17,32-35,46-49,70,82-89,95-122,126-130,227-235H,11,18-31,36-45,50-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,263)(H,200,264)(H,201,265)(H,202,254)(H,203,260)(H,204,267)(H,205,240)(H,206,246)(H,207,244)(H,208,261)(H,209,245)(H,210,247)(H,211,241)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,270)(H,220,269)(H,221,237)(H,222,271)(H,223,252)(H,224,258)(H,225,266)(H,238,239)(H,273,274)(H4,176,177,187)(H4,178,179,188)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)/t84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 123n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsi...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115784
PNG
(CHEMBL3609038)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O
Show InChI InChI=1S/C169H275N57O48S7/c1-11-84(4)126-163(272)226-62-31-45-122(226)158(267)204-98(39-20-24-55-172)139(248)212-113(73-228)150(259)198-103(44-30-61-191-169(184)185)140(249)216-120-80-279-278-78-118-155(264)200-100(41-27-58-188-166(178)179)134(243)196-99(40-21-25-56-173)143(252)223-129(88(8)233)161(270)219-116(133(242)192-71-124(237)221-127(86(6)231)160(269)220-121(164(273)274)81-281-280-79-119(218-153(262)112(72-227)211-132(241)95(174)36-26-57-187-165(176)177)156(265)201-102(43-29-60-190-168(182)183)138(247)210-111(69-125(238)239)149(258)224-130(89(9)234)162(271)222-126)76-276-277-77-117(215-141(250)104(50-51-123(175)236)202-145(254)107(65-90-32-14-12-15-33-90)205-131(240)85(5)194-159(268)128(87(7)232)225-157(120)266)154(263)199-97(38-19-23-54-171)136(245)209-110(68-93-70-186-82-193-93)148(257)214-114(74-229)151(260)203-105(52-63-275-10)142(251)195-96(37-18-22-53-170)135(244)207-109(67-92-46-48-94(235)49-47-92)146(255)197-101(42-28-59-189-167(180)181)137(246)206-106(64-83(2)3)144(253)213-115(75-230)152(261)208-108(147(256)217-118)66-91-34-16-13-17-35-91/h12-17,32-35,46-49,70,82-89,95-122,126-130,227-235H,11,18-31,36-45,50-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,263)(H,200,264)(H,201,265)(H,202,254)(H,203,260)(H,204,267)(H,205,240)(H,206,246)(H,207,244)(H,208,261)(H,209,245)(H,210,247)(H,211,241)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,270)(H,220,269)(H,221,237)(H,222,271)(H,223,252)(H,224,258)(H,225,266)(H,238,239)(H,273,274)(H4,176,177,187)(H4,178,179,188)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)/t84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargi...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115784
PNG
(CHEMBL3609038)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O
Show InChI InChI=1S/C169H275N57O48S7/c1-11-84(4)126-163(272)226-62-31-45-122(226)158(267)204-98(39-20-24-55-172)139(248)212-113(73-228)150(259)198-103(44-30-61-191-169(184)185)140(249)216-120-80-279-278-78-118-155(264)200-100(41-27-58-188-166(178)179)134(243)196-99(40-21-25-56-173)143(252)223-129(88(8)233)161(270)219-116(133(242)192-71-124(237)221-127(86(6)231)160(269)220-121(164(273)274)81-281-280-79-119(218-153(262)112(72-227)211-132(241)95(174)36-26-57-187-165(176)177)156(265)201-102(43-29-60-190-168(182)183)138(247)210-111(69-125(238)239)149(258)224-130(89(9)234)162(271)222-126)76-276-277-77-117(215-141(250)104(50-51-123(175)236)202-145(254)107(65-90-32-14-12-15-33-90)205-131(240)85(5)194-159(268)128(87(7)232)225-157(120)266)154(263)199-97(38-19-23-54-171)136(245)209-110(68-93-70-186-82-193-93)148(257)214-114(74-229)151(260)203-105(52-63-275-10)142(251)195-96(37-18-22-53-170)135(244)207-109(67-92-46-48-94(235)49-47-92)146(255)197-101(42-28-59-189-167(180)181)137(246)206-106(64-83(2)3)144(253)213-115(75-230)152(261)208-108(147(256)217-118)66-91-34-16-13-17-35-91/h12-17,32-35,46-49,70,82-89,95-122,126-130,227-235H,11,18-31,36-45,50-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,263)(H,200,264)(H,201,265)(H,202,254)(H,203,260)(H,204,267)(H,205,240)(H,206,246)(H,207,244)(H,208,261)(H,209,245)(H,210,247)(H,211,241)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,270)(H,220,269)(H,221,237)(H,222,271)(H,223,252)(H,224,258)(H,225,266)(H,238,239)(H,273,274)(H4,176,177,187)(H4,178,179,188)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)/t84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch cla...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115784
PNG
(CHEMBL3609038)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O
Show InChI InChI=1S/C169H275N57O48S7/c1-11-84(4)126-163(272)226-62-31-45-122(226)158(267)204-98(39-20-24-55-172)139(248)212-113(73-228)150(259)198-103(44-30-61-191-169(184)185)140(249)216-120-80-279-278-78-118-155(264)200-100(41-27-58-188-166(178)179)134(243)196-99(40-21-25-56-173)143(252)223-129(88(8)233)161(270)219-116(133(242)192-71-124(237)221-127(86(6)231)160(269)220-121(164(273)274)81-281-280-79-119(218-153(262)112(72-227)211-132(241)95(174)36-26-57-187-165(176)177)156(265)201-102(43-29-60-190-168(182)183)138(247)210-111(69-125(238)239)149(258)224-130(89(9)234)162(271)222-126)76-276-277-77-117(215-141(250)104(50-51-123(175)236)202-145(254)107(65-90-32-14-12-15-33-90)205-131(240)85(5)194-159(268)128(87(7)232)225-157(120)266)154(263)199-97(38-19-23-54-171)136(245)209-110(68-93-70-186-82-193-93)148(257)214-114(74-229)151(260)203-105(52-63-275-10)142(251)195-96(37-18-22-53-170)135(244)207-109(67-92-46-48-94(235)49-47-92)146(255)197-101(42-28-59-189-167(180)181)137(246)206-106(64-83(2)3)144(253)213-115(75-230)152(261)208-108(147(256)217-118)66-91-34-16-13-17-35-91/h12-17,32-35,46-49,70,82-89,95-122,126-130,227-235H,11,18-31,36-45,50-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,263)(H,200,264)(H,201,265)(H,202,254)(H,203,260)(H,204,267)(H,205,240)(H,206,246)(H,207,244)(H,208,261)(H,209,245)(H,210,247)(H,211,241)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,270)(H,220,269)(H,221,237)(H,222,271)(H,223,252)(H,224,258)(H,225,266)(H,238,239)(H,273,274)(H4,176,177,187)(H4,178,179,188)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)/t84-,85-,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clam...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair