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BDBM50115799 CHEMBL3609049

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](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](CCCNC(N)=N)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=XSYVFCNZDMRQTM-CQQDGGSSSA-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 = 50115799   
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))		BDBM50115799
PNG
(CHEMBL3609049)
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](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](CCCNC(N)=N)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/C169H279N55O48S7/c1-13-84(5)125-158(265)207-110(71-124(236)237)148(255)222-130(90(11)232)162(269)220-126(85(6)14-2)163(270)224-65-34-48-121(224)157(264)202-98(42-23-27-58-172)138(245)209-112(74-226)149(256)197-103(47-33-64-190-169(184)185)140(247)213-119-81-277-276-79-117-154(261)199-100(44-30-61-187-166(178)179)135(242)194-99(43-24-28-59-173)143(250)221-129(89(10)231)161(268)216-115(133(240)191-72-123(235)218-127(87(8)229)160(267)217-120(164(271)272)82-279-278-80-118(155(262)219-125)215-152(259)111(73-225)208-132(239)95(174)39-29-60-186-165(176)177)77-274-275-78-116(212-141(248)104(53-54-122(175)234)200-145(252)107(68-91-35-17-15-18-36-91)203-131(238)86(7)192-159(266)128(88(9)230)223-156(119)263)153(260)198-96(40-21-25-56-170)134(241)195-102(46-32-63-189-168(182)183)139(246)210-113(75-227)150(257)201-105(55-66-273-12)142(249)193-97(41-22-26-57-171)136(243)205-109(70-93-49-51-94(233)52-50-93)146(253)196-101(45-31-62-188-167(180)181)137(244)204-106(67-83(3)4)144(251)211-114(76-228)151(258)206-108(147(254)214-117)69-92-37-19-16-20-38-92/h15-20,35-38,49-52,83-90,95-121,125-130,225-233H,13-14,21-34,39-48,53-82,170-174H2,1-12H3,(H2,175,234)(H,191,240)(H,192,266)(H,193,249)(H,194,242)(H,195,241)(H,196,253)(H,197,256)(H,198,260)(H,199,261)(H,200,252)(H,201,257)(H,202,264)(H,203,238)(H,204,244)(H,205,243)(H,206,258)(H,207,265)(H,208,239)(H,209,245)(H,210,246)(H,211,251)(H,212,248)(H,213,247)(H,214,254)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,250)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,176,177,186)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t84-,85-,86-,87+,88+,89+,90+,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
PubMed
n/an/a 282n/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))		BDBM50115799
PNG
(CHEMBL3609049)
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](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](CCCNC(N)=N)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/C169H279N55O48S7/c1-13-84(5)125-158(265)207-110(71-124(236)237)148(255)222-130(90(11)232)162(269)220-126(85(6)14-2)163(270)224-65-34-48-121(224)157(264)202-98(42-23-27-58-172)138(245)209-112(74-226)149(256)197-103(47-33-64-190-169(184)185)140(247)213-119-81-277-276-79-117-154(261)199-100(44-30-61-187-166(178)179)135(242)194-99(43-24-28-59-173)143(250)221-129(89(10)231)161(268)216-115(133(240)191-72-123(235)218-127(87(8)229)160(267)217-120(164(271)272)82-279-278-80-118(155(262)219-125)215-152(259)111(73-225)208-132(239)95(174)39-29-60-186-165(176)177)77-274-275-78-116(212-141(248)104(53-54-122(175)234)200-145(252)107(68-91-35-17-15-18-36-91)203-131(238)86(7)192-159(266)128(88(9)230)223-156(119)263)153(260)198-96(40-21-25-56-170)134(241)195-102(46-32-63-189-168(182)183)139(246)210-113(75-227)150(257)201-105(55-66-273-12)142(249)193-97(41-22-26-57-171)136(243)205-109(70-93-49-51-94(233)52-50-93)146(253)196-101(45-31-62-188-167(180)181)137(244)204-106(67-83(3)4)144(251)211-114(76-228)151(258)206-108(147(254)214-117)69-92-37-19-16-20-38-92/h15-20,35-38,49-52,83-90,95-121,125-130,225-233H,13-14,21-34,39-48,53-82,170-174H2,1-12H3,(H2,175,234)(H,191,240)(H,192,266)(H,193,249)(H,194,242)(H,195,241)(H,196,253)(H,197,256)(H,198,260)(H,199,261)(H,200,252)(H,201,257)(H,202,264)(H,203,238)(H,204,244)(H,205,243)(H,206,258)(H,207,265)(H,208,239)(H,209,245)(H,210,246)(H,211,251)(H,212,248)(H,213,247)(H,214,254)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,250)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,176,177,186)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t84-,85-,86-,87+,88+,89+,90+,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
PubMed
n/an/a 114n/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))		BDBM50115799
PNG
(CHEMBL3609049)
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](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](CCCNC(N)=N)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/C169H279N55O48S7/c1-13-84(5)125-158(265)207-110(71-124(236)237)148(255)222-130(90(11)232)162(269)220-126(85(6)14-2)163(270)224-65-34-48-121(224)157(264)202-98(42-23-27-58-172)138(245)209-112(74-226)149(256)197-103(47-33-64-190-169(184)185)140(247)213-119-81-277-276-79-117-154(261)199-100(44-30-61-187-166(178)179)135(242)194-99(43-24-28-59-173)143(250)221-129(89(10)231)161(268)216-115(133(240)191-72-123(235)218-127(87(8)229)160(267)217-120(164(271)272)82-279-278-80-118(155(262)219-125)215-152(259)111(73-225)208-132(239)95(174)39-29-60-186-165(176)177)77-274-275-78-116(212-141(248)104(53-54-122(175)234)200-145(252)107(68-91-35-17-15-18-36-91)203-131(238)86(7)192-159(266)128(88(9)230)223-156(119)263)153(260)198-96(40-21-25-56-170)134(241)195-102(46-32-63-189-168(182)183)139(246)210-113(75-227)150(257)201-105(55-66-273-12)142(249)193-97(41-22-26-57-171)136(243)205-109(70-93-49-51-94(233)52-50-93)146(253)196-101(45-31-62-188-167(180)181)137(244)204-106(67-83(3)4)144(251)211-114(76-228)151(258)206-108(147(254)214-117)69-92-37-19-16-20-38-92/h15-20,35-38,49-52,83-90,95-121,125-130,225-233H,13-14,21-34,39-48,53-82,170-174H2,1-12H3,(H2,175,234)(H,191,240)(H,192,266)(H,193,249)(H,194,242)(H,195,241)(H,196,253)(H,197,256)(H,198,260)(H,199,261)(H,200,252)(H,201,257)(H,202,264)(H,203,238)(H,204,244)(H,205,243)(H,206,258)(H,207,265)(H,208,239)(H,209,245)(H,210,246)(H,211,251)(H,212,248)(H,213,247)(H,214,254)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,250)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,176,177,186)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t84-,85-,86-,87+,88+,89+,90+,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
PubMed
n/an/a 2.80n/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))		BDBM50115799
PNG
(CHEMBL3609049)
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](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](CCCNC(N)=N)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/C169H279N55O48S7/c1-13-84(5)125-158(265)207-110(71-124(236)237)148(255)222-130(90(11)232)162(269)220-126(85(6)14-2)163(270)224-65-34-48-121(224)157(264)202-98(42-23-27-58-172)138(245)209-112(74-226)149(256)197-103(47-33-64-190-169(184)185)140(247)213-119-81-277-276-79-117-154(261)199-100(44-30-61-187-166(178)179)135(242)194-99(43-24-28-59-173)143(250)221-129(89(10)231)161(268)216-115(133(240)191-72-123(235)218-127(87(8)229)160(267)217-120(164(271)272)82-279-278-80-118(155(262)219-125)215-152(259)111(73-225)208-132(239)95(174)39-29-60-186-165(176)177)77-274-275-78-116(212-141(248)104(53-54-122(175)234)200-145(252)107(68-91-35-17-15-18-36-91)203-131(238)86(7)192-159(266)128(88(9)230)223-156(119)263)153(260)198-96(40-21-25-56-170)134(241)195-102(46-32-63-189-168(182)183)139(246)210-113(75-227)150(257)201-105(55-66-273-12)142(249)193-97(41-22-26-57-171)136(243)205-109(70-93-49-51-94(233)52-50-93)146(253)196-101(45-31-62-188-167(180)181)137(244)204-106(67-83(3)4)144(251)211-114(76-228)151(258)206-108(147(254)214-117)69-92-37-19-16-20-38-92/h15-20,35-38,49-52,83-90,95-121,125-130,225-233H,13-14,21-34,39-48,53-82,170-174H2,1-12H3,(H2,175,234)(H,191,240)(H,192,266)(H,193,249)(H,194,242)(H,195,241)(H,196,253)(H,197,256)(H,198,260)(H,199,261)(H,200,252)(H,201,257)(H,202,264)(H,203,238)(H,204,244)(H,205,243)(H,206,258)(H,207,265)(H,208,239)(H,209,245)(H,210,246)(H,211,251)(H,212,248)(H,213,247)(H,214,254)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,250)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,176,177,186)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t84-,85-,86-,87+,88+,89+,90+,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
PubMed
n/an/a 95n/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