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BDBM50115503 CHEMBL3609222

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](C)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=UNSSOSSHNBBFDP-UOZHVBSXSA-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 = 50115503   
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))		BDBM50115503
PNG
(CHEMBL3609222)
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](C)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/C163H270N54O48S7/c1-14-79(5)120-153(258)200-105(64-119(229)230)143(248)215-125(86(12)225)157(262)213-121(80(6)15-2)158(263)217-58-31-42-116(217)152(257)195-94(37-21-25-52-166)134(239)202-107(68-219)144(249)191-98(41-30-57-182-163(176)177)135(240)206-114-75-270-269-73-112-149(254)193-96(39-28-55-180-161(172)173)130(235)189-95(38-22-26-53-167)138(243)214-124(85(11)224)156(261)209-110(129(234)183-66-118(228)211-122(83(9)222)155(260)210-115(159(264)265)76-272-271-74-113(150(255)212-120)208-147(252)106(67-218)201-128(233)91(168)34-27-54-179-160(170)171)71-267-268-72-111(205-136(241)99(47-48-117(169)227)187-127(232)82(8)185-126(231)81(7)186-154(259)123(84(10)223)216-151(114)256)148(253)192-93(36-20-24-51-165)132(237)199-104(63-89-65-178-77-184-89)142(247)204-108(69-220)145(250)194-100(49-59-266-13)137(242)188-92(35-19-23-50-164)131(236)197-103(62-88-43-45-90(226)46-44-88)140(245)190-97(40-29-56-181-162(174)175)133(238)196-101(60-78(3)4)139(244)203-109(70-221)146(251)198-102(141(246)207-112)61-87-32-17-16-18-33-87/h16-18,32-33,43-46,65,77-86,91-116,120-125,218-226H,14-15,19-31,34-42,47-64,66-76,164-168H2,1-13H3,(H2,169,227)(H,178,184)(H,183,234)(H,185,231)(H,186,259)(H,187,232)(H,188,242)(H,189,235)(H,190,245)(H,191,249)(H,192,253)(H,193,254)(H,194,250)(H,195,257)(H,196,238)(H,197,236)(H,198,251)(H,199,237)(H,200,258)(H,201,233)(H,202,239)(H,203,244)(H,204,247)(H,205,241)(H,206,240)(H,207,246)(H,208,252)(H,209,261)(H,210,260)(H,211,228)(H,212,255)(H,213,262)(H,214,243)(H,215,248)(H,216,256)(H,229,230)(H,264,265)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)(H4,176,177,182)/t79-,80-,81-,82-,83+,84+,85+,86+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,120-,121-,122-,123-,124-,125-/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 85n/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))		BDBM50115503
PNG
(CHEMBL3609222)
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](C)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/C163H270N54O48S7/c1-14-79(5)120-153(258)200-105(64-119(229)230)143(248)215-125(86(12)225)157(262)213-121(80(6)15-2)158(263)217-58-31-42-116(217)152(257)195-94(37-21-25-52-166)134(239)202-107(68-219)144(249)191-98(41-30-57-182-163(176)177)135(240)206-114-75-270-269-73-112-149(254)193-96(39-28-55-180-161(172)173)130(235)189-95(38-22-26-53-167)138(243)214-124(85(11)224)156(261)209-110(129(234)183-66-118(228)211-122(83(9)222)155(260)210-115(159(264)265)76-272-271-74-113(150(255)212-120)208-147(252)106(67-218)201-128(233)91(168)34-27-54-179-160(170)171)71-267-268-72-111(205-136(241)99(47-48-117(169)227)187-127(232)82(8)185-126(231)81(7)186-154(259)123(84(10)223)216-151(114)256)148(253)192-93(36-20-24-51-165)132(237)199-104(63-89-65-178-77-184-89)142(247)204-108(69-220)145(250)194-100(49-59-266-13)137(242)188-92(35-19-23-50-164)131(236)197-103(62-88-43-45-90(226)46-44-88)140(245)190-97(40-29-56-181-162(174)175)133(238)196-101(60-78(3)4)139(244)203-109(70-221)146(251)198-102(141(246)207-112)61-87-32-17-16-18-33-87/h16-18,32-33,43-46,65,77-86,91-116,120-125,218-226H,14-15,19-31,34-42,47-64,66-76,164-168H2,1-13H3,(H2,169,227)(H,178,184)(H,183,234)(H,185,231)(H,186,259)(H,187,232)(H,188,242)(H,189,235)(H,190,245)(H,191,249)(H,192,253)(H,193,254)(H,194,250)(H,195,257)(H,196,238)(H,197,236)(H,198,251)(H,199,237)(H,200,258)(H,201,233)(H,202,239)(H,203,244)(H,204,247)(H,205,241)(H,206,240)(H,207,246)(H,208,252)(H,209,261)(H,210,260)(H,211,228)(H,212,255)(H,213,262)(H,214,243)(H,215,248)(H,216,256)(H,229,230)(H,264,265)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)(H4,176,177,182)/t79-,80-,81-,82-,83+,84+,85+,86+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,120-,121-,122-,123-,124-,125-/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 158n/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))		BDBM50115503
PNG
(CHEMBL3609222)
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](C)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/C163H270N54O48S7/c1-14-79(5)120-153(258)200-105(64-119(229)230)143(248)215-125(86(12)225)157(262)213-121(80(6)15-2)158(263)217-58-31-42-116(217)152(257)195-94(37-21-25-52-166)134(239)202-107(68-219)144(249)191-98(41-30-57-182-163(176)177)135(240)206-114-75-270-269-73-112-149(254)193-96(39-28-55-180-161(172)173)130(235)189-95(38-22-26-53-167)138(243)214-124(85(11)224)156(261)209-110(129(234)183-66-118(228)211-122(83(9)222)155(260)210-115(159(264)265)76-272-271-74-113(150(255)212-120)208-147(252)106(67-218)201-128(233)91(168)34-27-54-179-160(170)171)71-267-268-72-111(205-136(241)99(47-48-117(169)227)187-127(232)82(8)185-126(231)81(7)186-154(259)123(84(10)223)216-151(114)256)148(253)192-93(36-20-24-51-165)132(237)199-104(63-89-65-178-77-184-89)142(247)204-108(69-220)145(250)194-100(49-59-266-13)137(242)188-92(35-19-23-50-164)131(236)197-103(62-88-43-45-90(226)46-44-88)140(245)190-97(40-29-56-181-162(174)175)133(238)196-101(60-78(3)4)139(244)203-109(70-221)146(251)198-102(141(246)207-112)61-87-32-17-16-18-33-87/h16-18,32-33,43-46,65,77-86,91-116,120-125,218-226H,14-15,19-31,34-42,47-64,66-76,164-168H2,1-13H3,(H2,169,227)(H,178,184)(H,183,234)(H,185,231)(H,186,259)(H,187,232)(H,188,242)(H,189,235)(H,190,245)(H,191,249)(H,192,253)(H,193,254)(H,194,250)(H,195,257)(H,196,238)(H,197,236)(H,198,251)(H,199,237)(H,200,258)(H,201,233)(H,202,239)(H,203,244)(H,204,247)(H,205,241)(H,206,240)(H,207,246)(H,208,252)(H,209,261)(H,210,260)(H,211,228)(H,212,255)(H,213,262)(H,214,243)(H,215,248)(H,216,256)(H,229,230)(H,264,265)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)(H4,176,177,182)/t79-,80-,81-,82-,83+,84+,85+,86+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,120-,121-,122-,123-,124-,125-/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 41n/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))		BDBM50115503
PNG
(CHEMBL3609222)
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](C)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/C163H270N54O48S7/c1-14-79(5)120-153(258)200-105(64-119(229)230)143(248)215-125(86(12)225)157(262)213-121(80(6)15-2)158(263)217-58-31-42-116(217)152(257)195-94(37-21-25-52-166)134(239)202-107(68-219)144(249)191-98(41-30-57-182-163(176)177)135(240)206-114-75-270-269-73-112-149(254)193-96(39-28-55-180-161(172)173)130(235)189-95(38-22-26-53-167)138(243)214-124(85(11)224)156(261)209-110(129(234)183-66-118(228)211-122(83(9)222)155(260)210-115(159(264)265)76-272-271-74-113(150(255)212-120)208-147(252)106(67-218)201-128(233)91(168)34-27-54-179-160(170)171)71-267-268-72-111(205-136(241)99(47-48-117(169)227)187-127(232)82(8)185-126(231)81(7)186-154(259)123(84(10)223)216-151(114)256)148(253)192-93(36-20-24-51-165)132(237)199-104(63-89-65-178-77-184-89)142(247)204-108(69-220)145(250)194-100(49-59-266-13)137(242)188-92(35-19-23-50-164)131(236)197-103(62-88-43-45-90(226)46-44-88)140(245)190-97(40-29-56-181-162(174)175)133(238)196-101(60-78(3)4)139(244)203-109(70-221)146(251)198-102(141(246)207-112)61-87-32-17-16-18-33-87/h16-18,32-33,43-46,65,77-86,91-116,120-125,218-226H,14-15,19-31,34-42,47-64,66-76,164-168H2,1-13H3,(H2,169,227)(H,178,184)(H,183,234)(H,185,231)(H,186,259)(H,187,232)(H,188,242)(H,189,235)(H,190,245)(H,191,249)(H,192,253)(H,193,254)(H,194,250)(H,195,257)(H,196,238)(H,197,236)(H,198,251)(H,199,237)(H,200,258)(H,201,233)(H,202,239)(H,203,244)(H,204,247)(H,205,241)(H,206,240)(H,207,246)(H,208,252)(H,209,261)(H,210,260)(H,211,228)(H,212,255)(H,213,262)(H,214,243)(H,215,248)(H,216,256)(H,229,230)(H,264,265)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)(H4,176,177,182)/t79-,80-,81-,82-,83+,84+,85+,86+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,120-,121-,122-,123-,124-,125-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 5n/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