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BDBM50115589 CHEMBL3609232

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](C)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)CC)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=ISHQEKHPGJKAOO-KSIGKOHTSA-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 = 50115589   
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))		BDBM50115589
PNG
(CHEMBL3609232)
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](C)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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H274N54O47S7/c1-14-84(5)126-159(263)207-112(70-125(234)235)150(254)221-131(91(12)230)163(267)219-127(85(6)15-2)164(268)223-63-34-47-122(223)158(262)201-100(42-24-28-57-172)140(244)209-114(74-225)151(255)196-104(46-33-62-188-169(182)183)141(245)212-120-80-275-274-78-118-155(259)198-102(44-31-60-186-167(178)179)136(240)194-101(43-25-29-58-173)144(248)220-130(90(11)229)162(266)215-116(135(239)189-72-124(233)217-128(88(9)227)161(265)216-121(165(269)270)81-277-276-79-119(156(260)218-126)214-153(257)113(73-224)208-134(238)97(174)39-30-59-185-166(176)177)76-272-273-77-117(211-142(246)105(52-53-123(175)232)199-146(250)108(66-92-35-18-16-19-36-92)202-133(237)87(8)192-160(264)129(89(10)228)222-157(120)261)154(258)197-99(41-23-27-56-171)138(242)206-111(69-95-71-184-82-190-95)149(253)210-115(75-226)152(256)200-106(54-64-271-13)143(247)193-98(40-22-26-55-170)137(241)205-110(68-94-48-50-96(231)51-49-94)147(251)195-103(45-32-61-187-168(180)181)139(243)204-107(65-83(3)4)145(249)191-86(7)132(236)203-109(148(252)213-118)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-122,126-131,224-231H,14-15,22-34,39-47,52-70,72-81,170-174H2,1-13H3,(H2,175,232)(H,184,190)(H,189,239)(H,191,249)(H,192,264)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,258)(H,198,259)(H,199,250)(H,200,256)(H,201,262)(H,202,237)(H,203,236)(H,204,243)(H,205,241)(H,206,242)(H,207,263)(H,208,238)(H,209,244)(H,210,253)(H,211,246)(H,212,245)(H,213,252)(H,214,257)(H,215,266)(H,216,265)(H,217,233)(H,218,260)(H,219,267)(H,220,248)(H,221,254)(H,222,261)(H,234,235)(H,269,270)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t84-,85-,86-,87-,88+,89+,90+,91+,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-,131-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 135n/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
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115589
PNG
(CHEMBL3609232)
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](C)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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H274N54O47S7/c1-14-84(5)126-159(263)207-112(70-125(234)235)150(254)221-131(91(12)230)163(267)219-127(85(6)15-2)164(268)223-63-34-47-122(223)158(262)201-100(42-24-28-57-172)140(244)209-114(74-225)151(255)196-104(46-33-62-188-169(182)183)141(245)212-120-80-275-274-78-118-155(259)198-102(44-31-60-186-167(178)179)136(240)194-101(43-25-29-58-173)144(248)220-130(90(11)229)162(266)215-116(135(239)189-72-124(233)217-128(88(9)227)161(265)216-121(165(269)270)81-277-276-79-119(156(260)218-126)214-153(257)113(73-224)208-134(238)97(174)39-30-59-185-166(176)177)76-272-273-77-117(211-142(246)105(52-53-123(175)232)199-146(250)108(66-92-35-18-16-19-36-92)202-133(237)87(8)192-160(264)129(89(10)228)222-157(120)261)154(258)197-99(41-23-27-56-171)138(242)206-111(69-95-71-184-82-190-95)149(253)210-115(75-226)152(256)200-106(54-64-271-13)143(247)193-98(40-22-26-55-170)137(241)205-110(68-94-48-50-96(231)51-49-94)147(251)195-103(45-32-61-187-168(180)181)139(243)204-107(65-83(3)4)145(249)191-86(7)132(236)203-109(148(252)213-118)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-122,126-131,224-231H,14-15,22-34,39-47,52-70,72-81,170-174H2,1-13H3,(H2,175,232)(H,184,190)(H,189,239)(H,191,249)(H,192,264)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,258)(H,198,259)(H,199,250)(H,200,256)(H,201,262)(H,202,237)(H,203,236)(H,204,243)(H,205,241)(H,206,242)(H,207,263)(H,208,238)(H,209,244)(H,210,253)(H,211,246)(H,212,245)(H,213,252)(H,214,257)(H,215,266)(H,216,265)(H,217,233)(H,218,260)(H,219,267)(H,220,248)(H,221,254)(H,222,261)(H,234,235)(H,269,270)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t84-,85-,86-,87-,88+,89+,90+,91+,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-,131-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 120n/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))		BDBM50115589
PNG
(CHEMBL3609232)
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](C)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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H274N54O47S7/c1-14-84(5)126-159(263)207-112(70-125(234)235)150(254)221-131(91(12)230)163(267)219-127(85(6)15-2)164(268)223-63-34-47-122(223)158(262)201-100(42-24-28-57-172)140(244)209-114(74-225)151(255)196-104(46-33-62-188-169(182)183)141(245)212-120-80-275-274-78-118-155(259)198-102(44-31-60-186-167(178)179)136(240)194-101(43-25-29-58-173)144(248)220-130(90(11)229)162(266)215-116(135(239)189-72-124(233)217-128(88(9)227)161(265)216-121(165(269)270)81-277-276-79-119(156(260)218-126)214-153(257)113(73-224)208-134(238)97(174)39-30-59-185-166(176)177)76-272-273-77-117(211-142(246)105(52-53-123(175)232)199-146(250)108(66-92-35-18-16-19-36-92)202-133(237)87(8)192-160(264)129(89(10)228)222-157(120)261)154(258)197-99(41-23-27-56-171)138(242)206-111(69-95-71-184-82-190-95)149(253)210-115(75-226)152(256)200-106(54-64-271-13)143(247)193-98(40-22-26-55-170)137(241)205-110(68-94-48-50-96(231)51-49-94)147(251)195-103(45-32-61-187-168(180)181)139(243)204-107(65-83(3)4)145(249)191-86(7)132(236)203-109(148(252)213-118)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-122,126-131,224-231H,14-15,22-34,39-47,52-70,72-81,170-174H2,1-13H3,(H2,175,232)(H,184,190)(H,189,239)(H,191,249)(H,192,264)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,258)(H,198,259)(H,199,250)(H,200,256)(H,201,262)(H,202,237)(H,203,236)(H,204,243)(H,205,241)(H,206,242)(H,207,263)(H,208,238)(H,209,244)(H,210,253)(H,211,246)(H,212,245)(H,213,252)(H,214,257)(H,215,266)(H,216,265)(H,217,233)(H,218,260)(H,219,267)(H,220,248)(H,221,254)(H,222,261)(H,234,235)(H,269,270)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t84-,85-,86-,87-,88+,89+,90+,91+,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-,131-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 65n/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))		BDBM50115589
PNG
(CHEMBL3609232)
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](C)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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H274N54O47S7/c1-14-84(5)126-159(263)207-112(70-125(234)235)150(254)221-131(91(12)230)163(267)219-127(85(6)15-2)164(268)223-63-34-47-122(223)158(262)201-100(42-24-28-57-172)140(244)209-114(74-225)151(255)196-104(46-33-62-188-169(182)183)141(245)212-120-80-275-274-78-118-155(259)198-102(44-31-60-186-167(178)179)136(240)194-101(43-25-29-58-173)144(248)220-130(90(11)229)162(266)215-116(135(239)189-72-124(233)217-128(88(9)227)161(265)216-121(165(269)270)81-277-276-79-119(156(260)218-126)214-153(257)113(73-224)208-134(238)97(174)39-30-59-185-166(176)177)76-272-273-77-117(211-142(246)105(52-53-123(175)232)199-146(250)108(66-92-35-18-16-19-36-92)202-133(237)87(8)192-160(264)129(89(10)228)222-157(120)261)154(258)197-99(41-23-27-56-171)138(242)206-111(69-95-71-184-82-190-95)149(253)210-115(75-226)152(256)200-106(54-64-271-13)143(247)193-98(40-22-26-55-170)137(241)205-110(68-94-48-50-96(231)51-49-94)147(251)195-103(45-32-61-187-168(180)181)139(243)204-107(65-83(3)4)145(249)191-86(7)132(236)203-109(148(252)213-118)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-122,126-131,224-231H,14-15,22-34,39-47,52-70,72-81,170-174H2,1-13H3,(H2,175,232)(H,184,190)(H,189,239)(H,191,249)(H,192,264)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,258)(H,198,259)(H,199,250)(H,200,256)(H,201,262)(H,202,237)(H,203,236)(H,204,243)(H,205,241)(H,206,242)(H,207,263)(H,208,238)(H,209,244)(H,210,253)(H,211,246)(H,212,245)(H,213,252)(H,214,257)(H,215,266)(H,216,265)(H,217,233)(H,218,260)(H,219,267)(H,220,248)(H,221,254)(H,222,261)(H,234,235)(H,269,270)(H4,176,177,185)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t84-,85-,86-,87-,88+,89+,90+,91+,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-,131-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.10n/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