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BDBM50115674 CHEMBL3609263

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](Cc1cccc3ccccc13)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(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=AEHZNVJYHXWYNR-IMIBCNMTSA-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 = 50115674   
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))		BDBM50115674
PNG
(CHEMBL3609263)
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](Cc1cccc3ccccc13)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(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/C178H278N54O47S7/c1-12-91(5)136-169(273)216-121(76-135(243)244)159(263)230-140(96(10)239)172(276)228-137(92(6)13-2)173(277)232-68-35-52-132(232)168(272)210-108(47-24-28-62-181)148(252)218-123(80-234)160(264)205-112(51-34-67-197-178(191)192)149(253)222-130-87-284-283-85-128-165(269)207-110(49-32-65-195-176(187)188)144(248)203-109(48-25-29-63-182)152(256)229-139(95(9)238)171(275)225-126(143(247)198-78-134(242)201-119(74-101-42-30-41-100-40-20-21-43-104(100)101)157(261)226-131(174(278)279)88-286-285-86-129(166(270)227-136)224-163(267)122(79-233)217-142(246)105(183)44-31-64-194-175(185)186)83-281-282-84-127(221-150(254)113(57-58-133(184)241)208-154(258)116(71-97-36-16-14-17-37-97)211-141(245)93(7)200-170(274)138(94(8)237)231-167(130)271)164(268)206-107(46-23-27-61-180)146(250)215-120(75-102-77-193-89-199-102)158(262)220-124(81-235)161(265)209-114(59-69-280-11)151(255)202-106(45-22-26-60-179)145(249)213-118(73-99-53-55-103(240)56-54-99)155(259)204-111(50-33-66-196-177(189)190)147(251)212-115(70-90(3)4)153(257)219-125(82-236)162(266)214-117(156(260)223-128)72-98-38-18-15-19-39-98/h14-21,30,36-43,53-56,77,89-96,105-132,136-140,233-240H,12-13,22-29,31-35,44-52,57-76,78-88,179-183H2,1-11H3,(H2,184,241)(H,193,199)(H,198,247)(H,200,274)(H,201,242)(H,202,255)(H,203,248)(H,204,259)(H,205,264)(H,206,268)(H,207,269)(H,208,258)(H,209,265)(H,210,272)(H,211,245)(H,212,251)(H,213,249)(H,214,266)(H,215,250)(H,216,273)(H,217,246)(H,218,252)(H,219,257)(H,220,262)(H,221,254)(H,222,253)(H,223,260)(H,224,267)(H,225,275)(H,226,261)(H,227,270)(H,228,276)(H,229,256)(H,230,263)(H,231,271)(H,243,244)(H,278,279)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t91-,92-,93-,94+,95+,96+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,136-,137-,138-,139-,140-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 63n/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))		BDBM50115674
PNG
(CHEMBL3609263)
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](Cc1cccc3ccccc13)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(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/C178H278N54O47S7/c1-12-91(5)136-169(273)216-121(76-135(243)244)159(263)230-140(96(10)239)172(276)228-137(92(6)13-2)173(277)232-68-35-52-132(232)168(272)210-108(47-24-28-62-181)148(252)218-123(80-234)160(264)205-112(51-34-67-197-178(191)192)149(253)222-130-87-284-283-85-128-165(269)207-110(49-32-65-195-176(187)188)144(248)203-109(48-25-29-63-182)152(256)229-139(95(9)238)171(275)225-126(143(247)198-78-134(242)201-119(74-101-42-30-41-100-40-20-21-43-104(100)101)157(261)226-131(174(278)279)88-286-285-86-129(166(270)227-136)224-163(267)122(79-233)217-142(246)105(183)44-31-64-194-175(185)186)83-281-282-84-127(221-150(254)113(57-58-133(184)241)208-154(258)116(71-97-36-16-14-17-37-97)211-141(245)93(7)200-170(274)138(94(8)237)231-167(130)271)164(268)206-107(46-23-27-61-180)146(250)215-120(75-102-77-193-89-199-102)158(262)220-124(81-235)161(265)209-114(59-69-280-11)151(255)202-106(45-22-26-60-179)145(249)213-118(73-99-53-55-103(240)56-54-99)155(259)204-111(50-33-66-196-177(189)190)147(251)212-115(70-90(3)4)153(257)219-125(82-236)162(266)214-117(156(260)223-128)72-98-38-18-15-19-39-98/h14-21,30,36-43,53-56,77,89-96,105-132,136-140,233-240H,12-13,22-29,31-35,44-52,57-76,78-88,179-183H2,1-11H3,(H2,184,241)(H,193,199)(H,198,247)(H,200,274)(H,201,242)(H,202,255)(H,203,248)(H,204,259)(H,205,264)(H,206,268)(H,207,269)(H,208,258)(H,209,265)(H,210,272)(H,211,245)(H,212,251)(H,213,249)(H,214,266)(H,215,250)(H,216,273)(H,217,246)(H,218,252)(H,219,257)(H,220,262)(H,221,254)(H,222,253)(H,223,260)(H,224,267)(H,225,275)(H,226,261)(H,227,270)(H,228,276)(H,229,256)(H,230,263)(H,231,271)(H,243,244)(H,278,279)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t91-,92-,93-,94+,95+,96+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,136-,137-,138-,139-,140-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 18n/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))		BDBM50115674
PNG
(CHEMBL3609263)
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](Cc1cccc3ccccc13)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(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/C178H278N54O47S7/c1-12-91(5)136-169(273)216-121(76-135(243)244)159(263)230-140(96(10)239)172(276)228-137(92(6)13-2)173(277)232-68-35-52-132(232)168(272)210-108(47-24-28-62-181)148(252)218-123(80-234)160(264)205-112(51-34-67-197-178(191)192)149(253)222-130-87-284-283-85-128-165(269)207-110(49-32-65-195-176(187)188)144(248)203-109(48-25-29-63-182)152(256)229-139(95(9)238)171(275)225-126(143(247)198-78-134(242)201-119(74-101-42-30-41-100-40-20-21-43-104(100)101)157(261)226-131(174(278)279)88-286-285-86-129(166(270)227-136)224-163(267)122(79-233)217-142(246)105(183)44-31-64-194-175(185)186)83-281-282-84-127(221-150(254)113(57-58-133(184)241)208-154(258)116(71-97-36-16-14-17-37-97)211-141(245)93(7)200-170(274)138(94(8)237)231-167(130)271)164(268)206-107(46-23-27-61-180)146(250)215-120(75-102-77-193-89-199-102)158(262)220-124(81-235)161(265)209-114(59-69-280-11)151(255)202-106(45-22-26-60-179)145(249)213-118(73-99-53-55-103(240)56-54-99)155(259)204-111(50-33-66-196-177(189)190)147(251)212-115(70-90(3)4)153(257)219-125(82-236)162(266)214-117(156(260)223-128)72-98-38-18-15-19-39-98/h14-21,30,36-43,53-56,77,89-96,105-132,136-140,233-240H,12-13,22-29,31-35,44-52,57-76,78-88,179-183H2,1-11H3,(H2,184,241)(H,193,199)(H,198,247)(H,200,274)(H,201,242)(H,202,255)(H,203,248)(H,204,259)(H,205,264)(H,206,268)(H,207,269)(H,208,258)(H,209,265)(H,210,272)(H,211,245)(H,212,251)(H,213,249)(H,214,266)(H,215,250)(H,216,273)(H,217,246)(H,218,252)(H,219,257)(H,220,262)(H,221,254)(H,222,253)(H,223,260)(H,224,267)(H,225,275)(H,226,261)(H,227,270)(H,228,276)(H,229,256)(H,230,263)(H,231,271)(H,243,244)(H,278,279)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t91-,92-,93-,94+,95+,96+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,136-,137-,138-,139-,140-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 4.40n/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))		BDBM50115674
PNG
(CHEMBL3609263)
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](Cc1cccc3ccccc13)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(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/C178H278N54O47S7/c1-12-91(5)136-169(273)216-121(76-135(243)244)159(263)230-140(96(10)239)172(276)228-137(92(6)13-2)173(277)232-68-35-52-132(232)168(272)210-108(47-24-28-62-181)148(252)218-123(80-234)160(264)205-112(51-34-67-197-178(191)192)149(253)222-130-87-284-283-85-128-165(269)207-110(49-32-65-195-176(187)188)144(248)203-109(48-25-29-63-182)152(256)229-139(95(9)238)171(275)225-126(143(247)198-78-134(242)201-119(74-101-42-30-41-100-40-20-21-43-104(100)101)157(261)226-131(174(278)279)88-286-285-86-129(166(270)227-136)224-163(267)122(79-233)217-142(246)105(183)44-31-64-194-175(185)186)83-281-282-84-127(221-150(254)113(57-58-133(184)241)208-154(258)116(71-97-36-16-14-17-37-97)211-141(245)93(7)200-170(274)138(94(8)237)231-167(130)271)164(268)206-107(46-23-27-61-180)146(250)215-120(75-102-77-193-89-199-102)158(262)220-124(81-235)161(265)209-114(59-69-280-11)151(255)202-106(45-22-26-60-179)145(249)213-118(73-99-53-55-103(240)56-54-99)155(259)204-111(50-33-66-196-177(189)190)147(251)212-115(70-90(3)4)153(257)219-125(82-236)162(266)214-117(156(260)223-128)72-98-38-18-15-19-39-98/h14-21,30,36-43,53-56,77,89-96,105-132,136-140,233-240H,12-13,22-29,31-35,44-52,57-76,78-88,179-183H2,1-11H3,(H2,184,241)(H,193,199)(H,198,247)(H,200,274)(H,201,242)(H,202,255)(H,203,248)(H,204,259)(H,205,264)(H,206,268)(H,207,269)(H,208,258)(H,209,265)(H,210,272)(H,211,245)(H,212,251)(H,213,249)(H,214,266)(H,215,250)(H,216,273)(H,217,246)(H,218,252)(H,219,257)(H,220,262)(H,221,254)(H,222,253)(H,223,260)(H,224,267)(H,225,275)(H,226,261)(H,227,270)(H,228,276)(H,229,256)(H,230,263)(H,231,271)(H,243,244)(H,278,279)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t91-,92-,93-,94+,95+,96+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,136-,137-,138-,139-,140-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 77n/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