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BDBM50115812 CHEMBL3609060

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)[C@H](CCCNC(N)=N)NC(=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)CC)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=YWLKOPSCCAGKKB-KLSQEAORSA-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 = 50115812   
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))		BDBM50115812
PNG
(CHEMBL3609060)
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)[C@H](CCCNC(N)=N)NC(=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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C173H283N57O48S7/c1-13-86(5)128-162(271)213-114(72-127(241)242)151(260)228-133(92(11)238)166(275)225-129(87(6)14-2)167(276)230-65-34-48-125(230)161(270)207-101(42-23-27-58-176)140(249)215-116(75-232)152(261)201-105(46-32-63-194-172(186)187)141(250)219-123-82-283-281-79-120-157(266)203-103(44-30-61-192-170(182)183)136(245)199-102(43-24-28-59-177)144(253)226-131(90(9)236)164(273)222-121(158(267)204-106(47-33-64-195-173(188)189)145(254)227-132(91(10)237)165(274)223-124(168(277)278)83-285-284-81-122(159(268)224-128)221-155(264)115(74-231)214-135(244)98(178)39-29-60-191-169(180)181)80-282-280-78-119(218-142(251)107(53-54-126(179)240)205-147(256)110(68-93-35-17-15-18-36-93)208-134(243)88(7)197-163(272)130(89(8)235)229-160(123)269)156(265)202-100(41-22-26-57-175)138(247)212-113(71-96-73-190-84-196-96)150(259)217-117(76-233)153(262)206-108(55-66-279-12)143(252)198-99(40-21-25-56-174)137(246)210-112(70-95-49-51-97(239)52-50-95)148(257)200-104(45-31-62-193-171(184)185)139(248)209-109(67-85(3)4)146(255)216-118(77-234)154(263)211-111(149(258)220-120)69-94-37-19-16-20-38-94/h15-20,35-38,49-52,73,84-92,98-125,128-133,231-239H,13-14,21-34,39-48,53-72,74-83,174-178H2,1-12H3,(H2,179,240)(H,190,196)(H,197,272)(H,198,252)(H,199,245)(H,200,257)(H,201,261)(H,202,265)(H,203,266)(H,204,267)(H,205,256)(H,206,262)(H,207,270)(H,208,243)(H,209,248)(H,210,246)(H,211,263)(H,212,247)(H,213,271)(H,214,244)(H,215,249)(H,216,255)(H,217,259)(H,218,251)(H,219,250)(H,220,258)(H,221,264)(H,222,273)(H,223,274)(H,224,268)(H,225,275)(H,226,253)(H,227,254)(H,228,260)(H,229,269)(H,241,242)(H,277,278)(H4,180,181,191)(H4,182,183,192)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)/t86-,87-,88-,89+,90+,91+,92+,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-,123-,124-,125-,128-,129-,130-,131-,132-,133-/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 223n/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))		BDBM50115812
PNG
(CHEMBL3609060)
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)[C@H](CCCNC(N)=N)NC(=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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C173H283N57O48S7/c1-13-86(5)128-162(271)213-114(72-127(241)242)151(260)228-133(92(11)238)166(275)225-129(87(6)14-2)167(276)230-65-34-48-125(230)161(270)207-101(42-23-27-58-176)140(249)215-116(75-232)152(261)201-105(46-32-63-194-172(186)187)141(250)219-123-82-283-281-79-120-157(266)203-103(44-30-61-192-170(182)183)136(245)199-102(43-24-28-59-177)144(253)226-131(90(9)236)164(273)222-121(158(267)204-106(47-33-64-195-173(188)189)145(254)227-132(91(10)237)165(274)223-124(168(277)278)83-285-284-81-122(159(268)224-128)221-155(264)115(74-231)214-135(244)98(178)39-29-60-191-169(180)181)80-282-280-78-119(218-142(251)107(53-54-126(179)240)205-147(256)110(68-93-35-17-15-18-36-93)208-134(243)88(7)197-163(272)130(89(8)235)229-160(123)269)156(265)202-100(41-22-26-57-175)138(247)212-113(71-96-73-190-84-196-96)150(259)217-117(76-233)153(262)206-108(55-66-279-12)143(252)198-99(40-21-25-56-174)137(246)210-112(70-95-49-51-97(239)52-50-95)148(257)200-104(45-31-62-193-171(184)185)139(248)209-109(67-85(3)4)146(255)216-118(77-234)154(263)211-111(149(258)220-120)69-94-37-19-16-20-38-94/h15-20,35-38,49-52,73,84-92,98-125,128-133,231-239H,13-14,21-34,39-48,53-72,74-83,174-178H2,1-12H3,(H2,179,240)(H,190,196)(H,197,272)(H,198,252)(H,199,245)(H,200,257)(H,201,261)(H,202,265)(H,203,266)(H,204,267)(H,205,256)(H,206,262)(H,207,270)(H,208,243)(H,209,248)(H,210,246)(H,211,263)(H,212,247)(H,213,271)(H,214,244)(H,215,249)(H,216,255)(H,217,259)(H,218,251)(H,219,250)(H,220,258)(H,221,264)(H,222,273)(H,223,274)(H,224,268)(H,225,275)(H,226,253)(H,227,254)(H,228,260)(H,229,269)(H,241,242)(H,277,278)(H4,180,181,191)(H4,182,183,192)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)/t86-,87-,88-,89+,90+,91+,92+,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-,123-,124-,125-,128-,129-,130-,131-,132-,133-/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 89n/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))		BDBM50115812
PNG
(CHEMBL3609060)
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)[C@H](CCCNC(N)=N)NC(=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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C173H283N57O48S7/c1-13-86(5)128-162(271)213-114(72-127(241)242)151(260)228-133(92(11)238)166(275)225-129(87(6)14-2)167(276)230-65-34-48-125(230)161(270)207-101(42-23-27-58-176)140(249)215-116(75-232)152(261)201-105(46-32-63-194-172(186)187)141(250)219-123-82-283-281-79-120-157(266)203-103(44-30-61-192-170(182)183)136(245)199-102(43-24-28-59-177)144(253)226-131(90(9)236)164(273)222-121(158(267)204-106(47-33-64-195-173(188)189)145(254)227-132(91(10)237)165(274)223-124(168(277)278)83-285-284-81-122(159(268)224-128)221-155(264)115(74-231)214-135(244)98(178)39-29-60-191-169(180)181)80-282-280-78-119(218-142(251)107(53-54-126(179)240)205-147(256)110(68-93-35-17-15-18-36-93)208-134(243)88(7)197-163(272)130(89(8)235)229-160(123)269)156(265)202-100(41-22-26-57-175)138(247)212-113(71-96-73-190-84-196-96)150(259)217-117(76-233)153(262)206-108(55-66-279-12)143(252)198-99(40-21-25-56-174)137(246)210-112(70-95-49-51-97(239)52-50-95)148(257)200-104(45-31-62-193-171(184)185)139(248)209-109(67-85(3)4)146(255)216-118(77-234)154(263)211-111(149(258)220-120)69-94-37-19-16-20-38-94/h15-20,35-38,49-52,73,84-92,98-125,128-133,231-239H,13-14,21-34,39-48,53-72,74-83,174-178H2,1-12H3,(H2,179,240)(H,190,196)(H,197,272)(H,198,252)(H,199,245)(H,200,257)(H,201,261)(H,202,265)(H,203,266)(H,204,267)(H,205,256)(H,206,262)(H,207,270)(H,208,243)(H,209,248)(H,210,246)(H,211,263)(H,212,247)(H,213,271)(H,214,244)(H,215,249)(H,216,255)(H,217,259)(H,218,251)(H,219,250)(H,220,258)(H,221,264)(H,222,273)(H,223,274)(H,224,268)(H,225,275)(H,226,253)(H,227,254)(H,228,260)(H,229,269)(H,241,242)(H,277,278)(H4,180,181,191)(H4,182,183,192)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)/t86-,87-,88-,89+,90+,91+,92+,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-,123-,124-,125-,128-,129-,130-,131-,132-,133-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.60n/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))		BDBM50115812
PNG
(CHEMBL3609060)
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)[C@H](CCCNC(N)=N)NC(=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)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C173H283N57O48S7/c1-13-86(5)128-162(271)213-114(72-127(241)242)151(260)228-133(92(11)238)166(275)225-129(87(6)14-2)167(276)230-65-34-48-125(230)161(270)207-101(42-23-27-58-176)140(249)215-116(75-232)152(261)201-105(46-32-63-194-172(186)187)141(250)219-123-82-283-281-79-120-157(266)203-103(44-30-61-192-170(182)183)136(245)199-102(43-24-28-59-177)144(253)226-131(90(9)236)164(273)222-121(158(267)204-106(47-33-64-195-173(188)189)145(254)227-132(91(10)237)165(274)223-124(168(277)278)83-285-284-81-122(159(268)224-128)221-155(264)115(74-231)214-135(244)98(178)39-29-60-191-169(180)181)80-282-280-78-119(218-142(251)107(53-54-126(179)240)205-147(256)110(68-93-35-17-15-18-36-93)208-134(243)88(7)197-163(272)130(89(8)235)229-160(123)269)156(265)202-100(41-22-26-57-175)138(247)212-113(71-96-73-190-84-196-96)150(259)217-117(76-233)153(262)206-108(55-66-279-12)143(252)198-99(40-21-25-56-174)137(246)210-112(70-95-49-51-97(239)52-50-95)148(257)200-104(45-31-62-193-171(184)185)139(248)209-109(67-85(3)4)146(255)216-118(77-234)154(263)211-111(149(258)220-120)69-94-37-19-16-20-38-94/h15-20,35-38,49-52,73,84-92,98-125,128-133,231-239H,13-14,21-34,39-48,53-72,74-83,174-178H2,1-12H3,(H2,179,240)(H,190,196)(H,197,272)(H,198,252)(H,199,245)(H,200,257)(H,201,261)(H,202,265)(H,203,266)(H,204,267)(H,205,256)(H,206,262)(H,207,270)(H,208,243)(H,209,248)(H,210,246)(H,211,263)(H,212,247)(H,213,271)(H,214,244)(H,215,249)(H,216,255)(H,217,259)(H,218,251)(H,219,250)(H,220,258)(H,221,264)(H,222,273)(H,223,274)(H,224,268)(H,225,275)(H,226,253)(H,227,254)(H,228,260)(H,229,269)(H,241,242)(H,277,278)(H4,180,181,191)(H4,182,183,192)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)/t86-,87-,88-,89+,90+,91+,92+,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-,123-,124-,125-,128-,129-,130-,131-,132-,133-/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 221n/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