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BDBM50115804 CHEMBL3609055

SMILES: [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(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](CCCNC(N)=N)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)CC)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=GGOFNRIKKIHBMH-CHLCHINWSA-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 = 50115804   
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
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115804
PNG
(CHEMBL3609055)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(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](CCCNC(N)=N)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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H275N57O48S7/c1-11-83(3)125-158(267)209-110(69-124(238)239)148(257)224-130(89(9)234)162(271)222-126(84(4)12-2)163(272)226-63-32-46-121(226)157(266)204-98(40-21-25-56-172)138(247)211-112(73-228)149(258)199-103(45-31-62-191-169(184)185)140(249)215-119-80-279-278-78-117-154(263)201-101(43-29-60-189-167(180)181)135(244)196-99(41-22-26-57-173)143(252)223-129(88(8)233)161(270)218-115(133(242)192-71-123(237)220-127(86(6)231)160(269)219-120(164(273)274)81-281-280-79-118(155(264)221-125)217-152(261)111(72-227)210-132(241)95(174)37-27-58-187-165(176)177)76-276-277-77-116(214-141(250)104(51-52-122(175)236)202-144(253)106(65-90-33-15-13-16-34-90)205-131(240)85(5)194-159(268)128(87(7)232)225-156(119)265)153(262)200-97(39-20-24-55-171)137(246)208-109(68-93-70-186-82-193-93)147(256)213-113(74-229)150(259)203-105(53-64-275-10)142(251)195-96(38-19-23-54-170)136(245)206-108(67-92-47-49-94(235)50-48-92)145(254)198-100(42-28-59-188-166(178)179)134(243)197-102(44-30-61-190-168(182)183)139(248)212-114(75-230)151(260)207-107(146(255)216-117)66-91-35-17-14-18-36-91/h13-18,33-36,47-50,70,82-89,95-121,125-130,227-235H,11-12,19-32,37-46,51-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,244)(H,197,243)(H,198,254)(H,199,258)(H,200,262)(H,201,263)(H,202,253)(H,203,259)(H,204,266)(H,205,240)(H,206,245)(H,207,260)(H,208,246)(H,209,267)(H,210,241)(H,211,247)(H,212,248)(H,213,256)(H,214,250)(H,215,249)(H,216,255)(H,217,261)(H,218,270)(H,219,269)(H,220,237)(H,221,264)(H,222,271)(H,223,252)(H,224,257)(H,225,265)(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)/t83-,84-,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-,125-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 194n/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)


BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115804
PNG
(CHEMBL3609055)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(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](CCCNC(N)=N)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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H275N57O48S7/c1-11-83(3)125-158(267)209-110(69-124(238)239)148(257)224-130(89(9)234)162(271)222-126(84(4)12-2)163(272)226-63-32-46-121(226)157(266)204-98(40-21-25-56-172)138(247)211-112(73-228)149(258)199-103(45-31-62-191-169(184)185)140(249)215-119-80-279-278-78-117-154(263)201-101(43-29-60-189-167(180)181)135(244)196-99(41-22-26-57-173)143(252)223-129(88(8)233)161(270)218-115(133(242)192-71-123(237)220-127(86(6)231)160(269)219-120(164(273)274)81-281-280-79-118(155(264)221-125)217-152(261)111(72-227)210-132(241)95(174)37-27-58-187-165(176)177)76-276-277-77-116(214-141(250)104(51-52-122(175)236)202-144(253)106(65-90-33-15-13-16-34-90)205-131(240)85(5)194-159(268)128(87(7)232)225-156(119)265)153(262)200-97(39-20-24-55-171)137(246)208-109(68-93-70-186-82-193-93)147(256)213-113(74-229)150(259)203-105(53-64-275-10)142(251)195-96(38-19-23-54-170)136(245)206-108(67-92-47-49-94(235)50-48-92)145(254)198-100(42-28-59-188-166(178)179)134(243)197-102(44-30-61-190-168(182)183)139(248)212-114(75-230)151(260)207-107(146(255)216-117)66-91-35-17-14-18-36-91/h13-18,33-36,47-50,70,82-89,95-121,125-130,227-235H,11-12,19-32,37-46,51-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,244)(H,197,243)(H,198,254)(H,199,258)(H,200,262)(H,201,263)(H,202,253)(H,203,259)(H,204,266)(H,205,240)(H,206,245)(H,207,260)(H,208,246)(H,209,267)(H,210,241)(H,211,247)(H,212,248)(H,213,256)(H,214,250)(H,215,249)(H,216,255)(H,217,261)(H,218,270)(H,219,269)(H,220,237)(H,221,264)(H,222,271)(H,223,252)(H,224,257)(H,225,265)(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)/t83-,84-,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-,125-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 137n/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)


BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115804
PNG
(CHEMBL3609055)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(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](CCCNC(N)=N)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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H275N57O48S7/c1-11-83(3)125-158(267)209-110(69-124(238)239)148(257)224-130(89(9)234)162(271)222-126(84(4)12-2)163(272)226-63-32-46-121(226)157(266)204-98(40-21-25-56-172)138(247)211-112(73-228)149(258)199-103(45-31-62-191-169(184)185)140(249)215-119-80-279-278-78-117-154(263)201-101(43-29-60-189-167(180)181)135(244)196-99(41-22-26-57-173)143(252)223-129(88(8)233)161(270)218-115(133(242)192-71-123(237)220-127(86(6)231)160(269)219-120(164(273)274)81-281-280-79-118(155(264)221-125)217-152(261)111(72-227)210-132(241)95(174)37-27-58-187-165(176)177)76-276-277-77-116(214-141(250)104(51-52-122(175)236)202-144(253)106(65-90-33-15-13-16-34-90)205-131(240)85(5)194-159(268)128(87(7)232)225-156(119)265)153(262)200-97(39-20-24-55-171)137(246)208-109(68-93-70-186-82-193-93)147(256)213-113(74-229)150(259)203-105(53-64-275-10)142(251)195-96(38-19-23-54-170)136(245)206-108(67-92-47-49-94(235)50-48-92)145(254)198-100(42-28-59-188-166(178)179)134(243)197-102(44-30-61-190-168(182)183)139(248)212-114(75-230)151(260)207-107(146(255)216-117)66-91-35-17-14-18-36-91/h13-18,33-36,47-50,70,82-89,95-121,125-130,227-235H,11-12,19-32,37-46,51-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,244)(H,197,243)(H,198,254)(H,199,258)(H,200,262)(H,201,263)(H,202,253)(H,203,259)(H,204,266)(H,205,240)(H,206,245)(H,207,260)(H,208,246)(H,209,267)(H,210,241)(H,211,247)(H,212,248)(H,213,256)(H,214,250)(H,215,249)(H,216,255)(H,217,261)(H,218,270)(H,219,269)(H,220,237)(H,221,264)(H,222,271)(H,223,252)(H,224,257)(H,225,265)(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)/t83-,84-,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-,125-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 1.80n/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)


BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115804
PNG
(CHEMBL3609055)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(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](CCCNC(N)=N)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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H275N57O48S7/c1-11-83(3)125-158(267)209-110(69-124(238)239)148(257)224-130(89(9)234)162(271)222-126(84(4)12-2)163(272)226-63-32-46-121(226)157(266)204-98(40-21-25-56-172)138(247)211-112(73-228)149(258)199-103(45-31-62-191-169(184)185)140(249)215-119-80-279-278-78-117-154(263)201-101(43-29-60-189-167(180)181)135(244)196-99(41-22-26-57-173)143(252)223-129(88(8)233)161(270)218-115(133(242)192-71-123(237)220-127(86(6)231)160(269)219-120(164(273)274)81-281-280-79-118(155(264)221-125)217-152(261)111(72-227)210-132(241)95(174)37-27-58-187-165(176)177)76-276-277-77-116(214-141(250)104(51-52-122(175)236)202-144(253)106(65-90-33-15-13-16-34-90)205-131(240)85(5)194-159(268)128(87(7)232)225-156(119)265)153(262)200-97(39-20-24-55-171)137(246)208-109(68-93-70-186-82-193-93)147(256)213-113(74-229)150(259)203-105(53-64-275-10)142(251)195-96(38-19-23-54-170)136(245)206-108(67-92-47-49-94(235)50-48-92)145(254)198-100(42-28-59-188-166(178)179)134(243)197-102(44-30-61-190-168(182)183)139(248)212-114(75-230)151(260)207-107(146(255)216-117)66-91-35-17-14-18-36-91/h13-18,33-36,47-50,70,82-89,95-121,125-130,227-235H,11-12,19-32,37-46,51-69,71-81,170-174H2,1-10H3,(H2,175,236)(H,186,193)(H,192,242)(H,194,268)(H,195,251)(H,196,244)(H,197,243)(H,198,254)(H,199,258)(H,200,262)(H,201,263)(H,202,253)(H,203,259)(H,204,266)(H,205,240)(H,206,245)(H,207,260)(H,208,246)(H,209,267)(H,210,241)(H,211,247)(H,212,248)(H,213,256)(H,214,250)(H,215,249)(H,216,255)(H,217,261)(H,218,270)(H,219,269)(H,220,237)(H,221,264)(H,222,271)(H,223,252)(H,224,257)(H,225,265)(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)/t83-,84-,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-,125-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 107n/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)


BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair