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BDBM50115626 CHEMBL3609260

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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3cccc4ccccc34)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=JUNDLAPHTHBRCO-XDXOSUIPSA-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 = 50115626   
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))		BDBM50115626
PNG
(CHEMBL3609260)
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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3cccc4ccccc34)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/C176H273N53O48S7/c1-13-88(5)133-166(270)212-118(73-132(241)242)156(260)227-138(94(11)237)170(274)225-134(89(6)14-2)171(275)229-65-34-50-129(229)165(269)205-106(46-25-28-60-179)146(250)214-120(77-231)157(261)200-109(49-33-64-194-176(188)189)147(251)218-127-84-282-281-82-125-162(266)202-108(48-32-63-193-175(186)187)145(249)210-116(71-99-41-29-40-98-39-21-22-42-102(98)99)155(259)226-137(93(10)236)169(273)221-123(141(245)195-75-131(240)223-135(91(8)234)168(272)222-128(172(276)277)85-284-283-83-126(163(267)224-133)220-160(264)119(76-230)213-140(244)103(180)43-30-61-191-173(182)183)80-279-280-81-124(217-148(252)110(55-56-130(181)239)203-151(255)113(68-95-35-17-15-18-36-95)206-139(243)90(7)197-167(271)136(92(9)235)228-164(127)268)161(265)201-105(45-24-27-59-178)143(247)211-117(72-100-74-190-86-196-100)154(258)216-121(78-232)158(262)204-111(57-66-278-12)149(253)198-104(44-23-26-58-177)142(246)208-115(70-97-51-53-101(238)54-52-97)152(256)199-107(47-31-62-192-174(184)185)144(248)207-112(67-87(3)4)150(254)215-122(79-233)159(263)209-114(153(257)219-125)69-96-37-19-16-20-38-96/h15-22,29,35-42,51-54,74,86-94,103-129,133-138,230-238H,13-14,23-28,30-34,43-50,55-73,75-85,177-180H2,1-12H3,(H2,181,239)(H,190,196)(H,195,245)(H,197,271)(H,198,253)(H,199,256)(H,200,261)(H,201,265)(H,202,266)(H,203,255)(H,204,262)(H,205,269)(H,206,243)(H,207,248)(H,208,246)(H,209,263)(H,210,249)(H,211,247)(H,212,270)(H,213,244)(H,214,250)(H,215,254)(H,216,258)(H,217,252)(H,218,251)(H,219,257)(H,220,264)(H,221,273)(H,222,272)(H,223,240)(H,224,267)(H,225,274)(H,226,259)(H,227,260)(H,228,268)(H,241,242)(H,276,277)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t88-,89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,133-,134-,135-,136-,137-,138-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Similars
PubMed
n/an/a 161n/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))		BDBM50115626
PNG
(CHEMBL3609260)
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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3cccc4ccccc34)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/C176H273N53O48S7/c1-13-88(5)133-166(270)212-118(73-132(241)242)156(260)227-138(94(11)237)170(274)225-134(89(6)14-2)171(275)229-65-34-50-129(229)165(269)205-106(46-25-28-60-179)146(250)214-120(77-231)157(261)200-109(49-33-64-194-176(188)189)147(251)218-127-84-282-281-82-125-162(266)202-108(48-32-63-193-175(186)187)145(249)210-116(71-99-41-29-40-98-39-21-22-42-102(98)99)155(259)226-137(93(10)236)169(273)221-123(141(245)195-75-131(240)223-135(91(8)234)168(272)222-128(172(276)277)85-284-283-83-126(163(267)224-133)220-160(264)119(76-230)213-140(244)103(180)43-30-61-191-173(182)183)80-279-280-81-124(217-148(252)110(55-56-130(181)239)203-151(255)113(68-95-35-17-15-18-36-95)206-139(243)90(7)197-167(271)136(92(9)235)228-164(127)268)161(265)201-105(45-24-27-59-178)143(247)211-117(72-100-74-190-86-196-100)154(258)216-121(78-232)158(262)204-111(57-66-278-12)149(253)198-104(44-23-26-58-177)142(246)208-115(70-97-51-53-101(238)54-52-97)152(256)199-107(47-31-62-192-174(184)185)144(248)207-112(67-87(3)4)150(254)215-122(79-233)159(263)209-114(153(257)219-125)69-96-37-19-16-20-38-96/h15-22,29,35-42,51-54,74,86-94,103-129,133-138,230-238H,13-14,23-28,30-34,43-50,55-73,75-85,177-180H2,1-12H3,(H2,181,239)(H,190,196)(H,195,245)(H,197,271)(H,198,253)(H,199,256)(H,200,261)(H,201,265)(H,202,266)(H,203,255)(H,204,262)(H,205,269)(H,206,243)(H,207,248)(H,208,246)(H,209,263)(H,210,249)(H,211,247)(H,212,270)(H,213,244)(H,214,250)(H,215,254)(H,216,258)(H,217,252)(H,218,251)(H,219,257)(H,220,264)(H,221,273)(H,222,272)(H,223,240)(H,224,267)(H,225,274)(H,226,259)(H,227,260)(H,228,268)(H,241,242)(H,276,277)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t88-,89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,133-,134-,135-,136-,137-,138-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Similars
PubMed
n/an/a 148n/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))		BDBM50115626
PNG
(CHEMBL3609260)
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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3cccc4ccccc34)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/C176H273N53O48S7/c1-13-88(5)133-166(270)212-118(73-132(241)242)156(260)227-138(94(11)237)170(274)225-134(89(6)14-2)171(275)229-65-34-50-129(229)165(269)205-106(46-25-28-60-179)146(250)214-120(77-231)157(261)200-109(49-33-64-194-176(188)189)147(251)218-127-84-282-281-82-125-162(266)202-108(48-32-63-193-175(186)187)145(249)210-116(71-99-41-29-40-98-39-21-22-42-102(98)99)155(259)226-137(93(10)236)169(273)221-123(141(245)195-75-131(240)223-135(91(8)234)168(272)222-128(172(276)277)85-284-283-83-126(163(267)224-133)220-160(264)119(76-230)213-140(244)103(180)43-30-61-191-173(182)183)80-279-280-81-124(217-148(252)110(55-56-130(181)239)203-151(255)113(68-95-35-17-15-18-36-95)206-139(243)90(7)197-167(271)136(92(9)235)228-164(127)268)161(265)201-105(45-24-27-59-178)143(247)211-117(72-100-74-190-86-196-100)154(258)216-121(78-232)158(262)204-111(57-66-278-12)149(253)198-104(44-23-26-58-177)142(246)208-115(70-97-51-53-101(238)54-52-97)152(256)199-107(47-31-62-192-174(184)185)144(248)207-112(67-87(3)4)150(254)215-122(79-233)159(263)209-114(153(257)219-125)69-96-37-19-16-20-38-96/h15-22,29,35-42,51-54,74,86-94,103-129,133-138,230-238H,13-14,23-28,30-34,43-50,55-73,75-85,177-180H2,1-12H3,(H2,181,239)(H,190,196)(H,195,245)(H,197,271)(H,198,253)(H,199,256)(H,200,261)(H,201,265)(H,202,266)(H,203,255)(H,204,262)(H,205,269)(H,206,243)(H,207,248)(H,208,246)(H,209,263)(H,210,249)(H,211,247)(H,212,270)(H,213,244)(H,214,250)(H,215,254)(H,216,258)(H,217,252)(H,218,251)(H,219,257)(H,220,264)(H,221,273)(H,222,272)(H,223,240)(H,224,267)(H,225,274)(H,226,259)(H,227,260)(H,228,268)(H,241,242)(H,276,277)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t88-,89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,133-,134-,135-,136-,137-,138-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Similars
PubMed
n/an/a 82n/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))		BDBM50115626
PNG
(CHEMBL3609260)
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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3cccc4ccccc34)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/C176H273N53O48S7/c1-13-88(5)133-166(270)212-118(73-132(241)242)156(260)227-138(94(11)237)170(274)225-134(89(6)14-2)171(275)229-65-34-50-129(229)165(269)205-106(46-25-28-60-179)146(250)214-120(77-231)157(261)200-109(49-33-64-194-176(188)189)147(251)218-127-84-282-281-82-125-162(266)202-108(48-32-63-193-175(186)187)145(249)210-116(71-99-41-29-40-98-39-21-22-42-102(98)99)155(259)226-137(93(10)236)169(273)221-123(141(245)195-75-131(240)223-135(91(8)234)168(272)222-128(172(276)277)85-284-283-83-126(163(267)224-133)220-160(264)119(76-230)213-140(244)103(180)43-30-61-191-173(182)183)80-279-280-81-124(217-148(252)110(55-56-130(181)239)203-151(255)113(68-95-35-17-15-18-36-95)206-139(243)90(7)197-167(271)136(92(9)235)228-164(127)268)161(265)201-105(45-24-27-59-178)143(247)211-117(72-100-74-190-86-196-100)154(258)216-121(78-232)158(262)204-111(57-66-278-12)149(253)198-104(44-23-26-58-177)142(246)208-115(70-97-51-53-101(238)54-52-97)152(256)199-107(47-31-62-192-174(184)185)144(248)207-112(67-87(3)4)150(254)215-122(79-233)159(263)209-114(153(257)219-125)69-96-37-19-16-20-38-96/h15-22,29,35-42,51-54,74,86-94,103-129,133-138,230-238H,13-14,23-28,30-34,43-50,55-73,75-85,177-180H2,1-12H3,(H2,181,239)(H,190,196)(H,195,245)(H,197,271)(H,198,253)(H,199,256)(H,200,261)(H,201,265)(H,202,266)(H,203,255)(H,204,262)(H,205,269)(H,206,243)(H,207,248)(H,208,246)(H,209,263)(H,210,249)(H,211,247)(H,212,270)(H,213,244)(H,214,250)(H,215,254)(H,216,258)(H,217,252)(H,218,251)(H,219,257)(H,220,264)(H,221,273)(H,222,272)(H,223,240)(H,224,267)(H,225,274)(H,226,259)(H,227,260)(H,228,268)(H,241,242)(H,276,277)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t88-,89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,133-,134-,135-,136-,137-,138-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Similars
PubMed
n/an/a 3.20n/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