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BDBM50115677 CHEMBL3609266

SMILES: [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)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=MDNGTLCZVMBCLY-HAATZYMTSA-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 = 50115677   
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))		BDBM50115677
PNG
(CHEMBL3609266)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)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 |r|
Show InChI InChI=1S/C168H270N54O50S7/c1-11-83(4)126-163(270)222-61-30-43-121(222)158(265)200-97(38-20-24-55-171)138(245)208-112(72-224)150(257)194-101(42-29-60-187-168(181)182)139(246)212-119-79-277-276-77-117-155(262)196-99(40-27-58-185-166(177)178)134(241)192-98(39-21-25-56-172)143(250)219-129(87(8)229)161(268)215-115(133(240)188-70-123(233)217-127(85(6)227)160(267)216-120(164(271)272)80-279-278-78-118(214-153(260)111(71-223)207-132(239)94(173)35-26-57-184-165(175)176)156(263)198-103(49-51-124(234)235)140(247)206-110(68-125(236)237)149(256)220-130(88(9)230)162(269)218-126)75-274-275-76-116(211-141(248)102(48-50-122(174)232)197-145(252)106(64-89-31-14-12-15-32-89)201-131(238)84(5)190-159(266)128(86(7)228)221-157(119)264)154(261)195-96(37-19-23-54-170)136(243)205-109(67-92-69-183-81-189-92)148(255)210-113(73-225)151(258)199-104(52-62-273-10)142(249)191-95(36-18-22-53-169)135(242)203-108(66-91-44-46-93(231)47-45-91)146(253)193-100(41-28-59-186-167(179)180)137(244)202-105(63-82(2)3)144(251)209-114(74-226)152(259)204-107(147(254)213-117)65-90-33-16-13-17-34-90/h12-17,31-34,44-47,69,81-88,94-121,126-130,223-231H,11,18-30,35-43,48-68,70-80,169-173H2,1-10H3,(H2,174,232)(H,183,189)(H,188,240)(H,190,266)(H,191,249)(H,192,241)(H,193,253)(H,194,257)(H,195,261)(H,196,262)(H,197,252)(H,198,263)(H,199,258)(H,200,265)(H,201,238)(H,202,244)(H,203,242)(H,204,259)(H,205,243)(H,206,247)(H,207,239)(H,208,245)(H,209,251)(H,210,255)(H,211,248)(H,212,246)(H,213,254)(H,214,260)(H,215,268)(H,216,267)(H,217,233)(H,218,269)(H,219,250)(H,220,256)(H,221,264)(H,234,235)(H,236,237)(H,271,272)(H4,175,176,184)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)/t83-,84-,85+,86+,87+,88+,94-,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-,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 50n/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))		BDBM50115677
PNG
(CHEMBL3609266)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)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 |r|
Show InChI InChI=1S/C168H270N54O50S7/c1-11-83(4)126-163(270)222-61-30-43-121(222)158(265)200-97(38-20-24-55-171)138(245)208-112(72-224)150(257)194-101(42-29-60-187-168(181)182)139(246)212-119-79-277-276-77-117-155(262)196-99(40-27-58-185-166(177)178)134(241)192-98(39-21-25-56-172)143(250)219-129(87(8)229)161(268)215-115(133(240)188-70-123(233)217-127(85(6)227)160(267)216-120(164(271)272)80-279-278-78-118(214-153(260)111(71-223)207-132(239)94(173)35-26-57-184-165(175)176)156(263)198-103(49-51-124(234)235)140(247)206-110(68-125(236)237)149(256)220-130(88(9)230)162(269)218-126)75-274-275-76-116(211-141(248)102(48-50-122(174)232)197-145(252)106(64-89-31-14-12-15-32-89)201-131(238)84(5)190-159(266)128(86(7)228)221-157(119)264)154(261)195-96(37-19-23-54-170)136(243)205-109(67-92-69-183-81-189-92)148(255)210-113(73-225)151(258)199-104(52-62-273-10)142(249)191-95(36-18-22-53-169)135(242)203-108(66-91-44-46-93(231)47-45-91)146(253)193-100(41-28-59-186-167(179)180)137(244)202-105(63-82(2)3)144(251)209-114(74-226)152(259)204-107(147(254)213-117)65-90-33-16-13-17-34-90/h12-17,31-34,44-47,69,81-88,94-121,126-130,223-231H,11,18-30,35-43,48-68,70-80,169-173H2,1-10H3,(H2,174,232)(H,183,189)(H,188,240)(H,190,266)(H,191,249)(H,192,241)(H,193,253)(H,194,257)(H,195,261)(H,196,262)(H,197,252)(H,198,263)(H,199,258)(H,200,265)(H,201,238)(H,202,244)(H,203,242)(H,204,259)(H,205,243)(H,206,247)(H,207,239)(H,208,245)(H,209,251)(H,210,255)(H,211,248)(H,212,246)(H,213,254)(H,214,260)(H,215,268)(H,216,267)(H,217,233)(H,218,269)(H,219,250)(H,220,256)(H,221,264)(H,234,235)(H,236,237)(H,271,272)(H4,175,176,184)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)/t83-,84-,85+,86+,87+,88+,94-,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-,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 31n/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))		BDBM50115677
PNG
(CHEMBL3609266)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)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 |r|
Show InChI InChI=1S/C168H270N54O50S7/c1-11-83(4)126-163(270)222-61-30-43-121(222)158(265)200-97(38-20-24-55-171)138(245)208-112(72-224)150(257)194-101(42-29-60-187-168(181)182)139(246)212-119-79-277-276-77-117-155(262)196-99(40-27-58-185-166(177)178)134(241)192-98(39-21-25-56-172)143(250)219-129(87(8)229)161(268)215-115(133(240)188-70-123(233)217-127(85(6)227)160(267)216-120(164(271)272)80-279-278-78-118(214-153(260)111(71-223)207-132(239)94(173)35-26-57-184-165(175)176)156(263)198-103(49-51-124(234)235)140(247)206-110(68-125(236)237)149(256)220-130(88(9)230)162(269)218-126)75-274-275-76-116(211-141(248)102(48-50-122(174)232)197-145(252)106(64-89-31-14-12-15-32-89)201-131(238)84(5)190-159(266)128(86(7)228)221-157(119)264)154(261)195-96(37-19-23-54-170)136(243)205-109(67-92-69-183-81-189-92)148(255)210-113(73-225)151(258)199-104(52-62-273-10)142(249)191-95(36-18-22-53-169)135(242)203-108(66-91-44-46-93(231)47-45-91)146(253)193-100(41-28-59-186-167(179)180)137(244)202-105(63-82(2)3)144(251)209-114(74-226)152(259)204-107(147(254)213-117)65-90-33-16-13-17-34-90/h12-17,31-34,44-47,69,81-88,94-121,126-130,223-231H,11,18-30,35-43,48-68,70-80,169-173H2,1-10H3,(H2,174,232)(H,183,189)(H,188,240)(H,190,266)(H,191,249)(H,192,241)(H,193,253)(H,194,257)(H,195,261)(H,196,262)(H,197,252)(H,198,263)(H,199,258)(H,200,265)(H,201,238)(H,202,244)(H,203,242)(H,204,259)(H,205,243)(H,206,247)(H,207,239)(H,208,245)(H,209,251)(H,210,255)(H,211,248)(H,212,246)(H,213,254)(H,214,260)(H,215,268)(H,216,267)(H,217,233)(H,218,269)(H,219,250)(H,220,256)(H,221,264)(H,234,235)(H,236,237)(H,271,272)(H4,175,176,184)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)/t83-,84-,85+,86+,87+,88+,94-,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-,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 7.60n/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))		BDBM50115677
PNG
(CHEMBL3609266)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)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 |r|
Show InChI InChI=1S/C168H270N54O50S7/c1-11-83(4)126-163(270)222-61-30-43-121(222)158(265)200-97(38-20-24-55-171)138(245)208-112(72-224)150(257)194-101(42-29-60-187-168(181)182)139(246)212-119-79-277-276-77-117-155(262)196-99(40-27-58-185-166(177)178)134(241)192-98(39-21-25-56-172)143(250)219-129(87(8)229)161(268)215-115(133(240)188-70-123(233)217-127(85(6)227)160(267)216-120(164(271)272)80-279-278-78-118(214-153(260)111(71-223)207-132(239)94(173)35-26-57-184-165(175)176)156(263)198-103(49-51-124(234)235)140(247)206-110(68-125(236)237)149(256)220-130(88(9)230)162(269)218-126)75-274-275-76-116(211-141(248)102(48-50-122(174)232)197-145(252)106(64-89-31-14-12-15-32-89)201-131(238)84(5)190-159(266)128(86(7)228)221-157(119)264)154(261)195-96(37-19-23-54-170)136(243)205-109(67-92-69-183-81-189-92)148(255)210-113(73-225)151(258)199-104(52-62-273-10)142(249)191-95(36-18-22-53-169)135(242)203-108(66-91-44-46-93(231)47-45-91)146(253)193-100(41-28-59-186-167(179)180)137(244)202-105(63-82(2)3)144(251)209-114(74-226)152(259)204-107(147(254)213-117)65-90-33-16-13-17-34-90/h12-17,31-34,44-47,69,81-88,94-121,126-130,223-231H,11,18-30,35-43,48-68,70-80,169-173H2,1-10H3,(H2,174,232)(H,183,189)(H,188,240)(H,190,266)(H,191,249)(H,192,241)(H,193,253)(H,194,257)(H,195,261)(H,196,262)(H,197,252)(H,198,263)(H,199,258)(H,200,265)(H,201,238)(H,202,244)(H,203,242)(H,204,259)(H,205,243)(H,206,247)(H,207,239)(H,208,245)(H,209,251)(H,210,255)(H,211,248)(H,212,246)(H,213,254)(H,214,260)(H,215,268)(H,216,267)(H,217,233)(H,218,269)(H,219,250)(H,220,256)(H,221,264)(H,234,235)(H,236,237)(H,271,272)(H4,175,176,184)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)/t83-,84-,85+,86+,87+,88+,94-,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-,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 75n/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