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BDBM50115619 CHEMBL3609258

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](Cc4cccc5ccccc45)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=YRMNNNMNSFWNIR-WTCCYAASSA-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 = 50115619   
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))		BDBM50115619
PNG
(CHEMBL3609258)
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](Cc4cccc5ccccc45)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/C173H276N54O48S7/c1-13-86(5)130-163(268)210-115(71-129(239)240)153(258)225-135(92(11)235)167(272)223-131(87(6)14-2)168(273)227-64-33-48-126(227)162(267)204-103(43-22-26-58-176)143(248)212-117(75-229)154(259)199-107(47-32-63-192-173(186)187)144(249)216-124-82-280-279-80-122-159(264)201-105(45-30-61-190-171(182)183)139(244)197-104(44-23-27-59-177)147(252)224-134(91(10)234)166(271)219-120(138(243)193-73-128(238)221-132(89(8)232)165(270)220-125(169(274)275)83-282-281-81-123(160(265)222-130)218-157(262)116(74-228)211-137(242)100(178)40-29-60-189-170(180)181)78-277-278-79-121(215-145(250)108(53-54-127(179)237)202-149(254)111(67-93-34-16-15-17-35-93)205-136(241)88(7)195-164(269)133(90(9)233)226-161(124)266)158(263)200-102(42-21-25-57-175)141(246)209-114(70-97-72-188-84-194-97)152(257)214-118(76-230)155(260)203-109(55-65-276-12)146(251)196-101(41-20-24-56-174)140(245)207-112(68-94-49-51-98(236)52-50-94)150(255)198-106(46-31-62-191-172(184)185)142(247)206-110(66-85(3)4)148(253)213-119(77-231)156(261)208-113(151(256)217-122)69-96-38-28-37-95-36-18-19-39-99(95)96/h15-19,28,34-39,49-52,72,84-92,100-126,130-135,228-236H,13-14,20-27,29-33,40-48,53-71,73-83,174-178H2,1-12H3,(H2,179,237)(H,188,194)(H,193,243)(H,195,269)(H,196,251)(H,197,244)(H,198,255)(H,199,259)(H,200,263)(H,201,264)(H,202,254)(H,203,260)(H,204,267)(H,205,241)(H,206,247)(H,207,245)(H,208,261)(H,209,246)(H,210,268)(H,211,242)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,271)(H,220,270)(H,221,238)(H,222,265)(H,223,272)(H,224,252)(H,225,258)(H,226,266)(H,239,240)(H,274,275)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t86-,87-,88-,89+,90+,91+,92+,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-,126-,130-,131-,132-,133-,134-,135-/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 223n/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))		BDBM50115619
PNG
(CHEMBL3609258)
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](Cc4cccc5ccccc45)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/C173H276N54O48S7/c1-13-86(5)130-163(268)210-115(71-129(239)240)153(258)225-135(92(11)235)167(272)223-131(87(6)14-2)168(273)227-64-33-48-126(227)162(267)204-103(43-22-26-58-176)143(248)212-117(75-229)154(259)199-107(47-32-63-192-173(186)187)144(249)216-124-82-280-279-80-122-159(264)201-105(45-30-61-190-171(182)183)139(244)197-104(44-23-27-59-177)147(252)224-134(91(10)234)166(271)219-120(138(243)193-73-128(238)221-132(89(8)232)165(270)220-125(169(274)275)83-282-281-81-123(160(265)222-130)218-157(262)116(74-228)211-137(242)100(178)40-29-60-189-170(180)181)78-277-278-79-121(215-145(250)108(53-54-127(179)237)202-149(254)111(67-93-34-16-15-17-35-93)205-136(241)88(7)195-164(269)133(90(9)233)226-161(124)266)158(263)200-102(42-21-25-57-175)141(246)209-114(70-97-72-188-84-194-97)152(257)214-118(76-230)155(260)203-109(55-65-276-12)146(251)196-101(41-20-24-56-174)140(245)207-112(68-94-49-51-98(236)52-50-94)150(255)198-106(46-31-62-191-172(184)185)142(247)206-110(66-85(3)4)148(253)213-119(77-231)156(261)208-113(151(256)217-122)69-96-38-28-37-95-36-18-19-39-99(95)96/h15-19,28,34-39,49-52,72,84-92,100-126,130-135,228-236H,13-14,20-27,29-33,40-48,53-71,73-83,174-178H2,1-12H3,(H2,179,237)(H,188,194)(H,193,243)(H,195,269)(H,196,251)(H,197,244)(H,198,255)(H,199,259)(H,200,263)(H,201,264)(H,202,254)(H,203,260)(H,204,267)(H,205,241)(H,206,247)(H,207,245)(H,208,261)(H,209,246)(H,210,268)(H,211,242)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,271)(H,220,270)(H,221,238)(H,222,265)(H,223,272)(H,224,252)(H,225,258)(H,226,266)(H,239,240)(H,274,275)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t86-,87-,88-,89+,90+,91+,92+,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-,126-,130-,131-,132-,133-,134-,135-/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 2.84E+3n/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))		BDBM50115619
PNG
(CHEMBL3609258)
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](Cc4cccc5ccccc45)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/C173H276N54O48S7/c1-13-86(5)130-163(268)210-115(71-129(239)240)153(258)225-135(92(11)235)167(272)223-131(87(6)14-2)168(273)227-64-33-48-126(227)162(267)204-103(43-22-26-58-176)143(248)212-117(75-229)154(259)199-107(47-32-63-192-173(186)187)144(249)216-124-82-280-279-80-122-159(264)201-105(45-30-61-190-171(182)183)139(244)197-104(44-23-27-59-177)147(252)224-134(91(10)234)166(271)219-120(138(243)193-73-128(238)221-132(89(8)232)165(270)220-125(169(274)275)83-282-281-81-123(160(265)222-130)218-157(262)116(74-228)211-137(242)100(178)40-29-60-189-170(180)181)78-277-278-79-121(215-145(250)108(53-54-127(179)237)202-149(254)111(67-93-34-16-15-17-35-93)205-136(241)88(7)195-164(269)133(90(9)233)226-161(124)266)158(263)200-102(42-21-25-57-175)141(246)209-114(70-97-72-188-84-194-97)152(257)214-118(76-230)155(260)203-109(55-65-276-12)146(251)196-101(41-20-24-56-174)140(245)207-112(68-94-49-51-98(236)52-50-94)150(255)198-106(46-31-62-191-172(184)185)142(247)206-110(66-85(3)4)148(253)213-119(77-231)156(261)208-113(151(256)217-122)69-96-38-28-37-95-36-18-19-39-99(95)96/h15-19,28,34-39,49-52,72,84-92,100-126,130-135,228-236H,13-14,20-27,29-33,40-48,53-71,73-83,174-178H2,1-12H3,(H2,179,237)(H,188,194)(H,193,243)(H,195,269)(H,196,251)(H,197,244)(H,198,255)(H,199,259)(H,200,263)(H,201,264)(H,202,254)(H,203,260)(H,204,267)(H,205,241)(H,206,247)(H,207,245)(H,208,261)(H,209,246)(H,210,268)(H,211,242)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,271)(H,220,270)(H,221,238)(H,222,265)(H,223,272)(H,224,252)(H,225,258)(H,226,266)(H,239,240)(H,274,275)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t86-,87-,88-,89+,90+,91+,92+,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-,126-,130-,131-,132-,133-,134-,135-/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 1.07E+3n/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))		BDBM50115619
PNG
(CHEMBL3609258)
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](Cc4cccc5ccccc45)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/C173H276N54O48S7/c1-13-86(5)130-163(268)210-115(71-129(239)240)153(258)225-135(92(11)235)167(272)223-131(87(6)14-2)168(273)227-64-33-48-126(227)162(267)204-103(43-22-26-58-176)143(248)212-117(75-229)154(259)199-107(47-32-63-192-173(186)187)144(249)216-124-82-280-279-80-122-159(264)201-105(45-30-61-190-171(182)183)139(244)197-104(44-23-27-59-177)147(252)224-134(91(10)234)166(271)219-120(138(243)193-73-128(238)221-132(89(8)232)165(270)220-125(169(274)275)83-282-281-81-123(160(265)222-130)218-157(262)116(74-228)211-137(242)100(178)40-29-60-189-170(180)181)78-277-278-79-121(215-145(250)108(53-54-127(179)237)202-149(254)111(67-93-34-16-15-17-35-93)205-136(241)88(7)195-164(269)133(90(9)233)226-161(124)266)158(263)200-102(42-21-25-57-175)141(246)209-114(70-97-72-188-84-194-97)152(257)214-118(76-230)155(260)203-109(55-65-276-12)146(251)196-101(41-20-24-56-174)140(245)207-112(68-94-49-51-98(236)52-50-94)150(255)198-106(46-31-62-191-172(184)185)142(247)206-110(66-85(3)4)148(253)213-119(77-231)156(261)208-113(151(256)217-122)69-96-38-28-37-95-36-18-19-39-99(95)96/h15-19,28,34-39,49-52,72,84-92,100-126,130-135,228-236H,13-14,20-27,29-33,40-48,53-71,73-83,174-178H2,1-12H3,(H2,179,237)(H,188,194)(H,193,243)(H,195,269)(H,196,251)(H,197,244)(H,198,255)(H,199,259)(H,200,263)(H,201,264)(H,202,254)(H,203,260)(H,204,267)(H,205,241)(H,206,247)(H,207,245)(H,208,261)(H,209,246)(H,210,268)(H,211,242)(H,212,248)(H,213,253)(H,214,257)(H,215,250)(H,216,249)(H,217,256)(H,218,262)(H,219,271)(H,220,270)(H,221,238)(H,222,265)(H,223,272)(H,224,252)(H,225,258)(H,226,266)(H,239,240)(H,274,275)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t86-,87-,88-,89+,90+,91+,92+,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-,126-,130-,131-,132-,133-,134-,135-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 2.42E+3n/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