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BDBM50115505 CHEMBL3609224

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](C)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=GJEQUWMGUKXCSR-BLDZXNRBSA-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 = 50115505   
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))		BDBM50115505
PNG
(CHEMBL3609224)
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](C)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/C166H267N53O48S7/c1-14-81(5)123-156(260)202-108(66-122(231)232)146(250)217-128(88(12)227)160(264)215-124(82(6)15-2)161(265)219-59-32-44-119(219)155(259)196-96(39-23-26-53-168)136(240)204-110(70-221)147(251)192-100(43-31-58-184-166(178)179)137(241)208-117-77-272-271-75-115-152(256)193-98(41-29-56-182-164(174)175)133(237)190-97(40-24-27-54-169)140(244)216-127(87(11)226)159(263)211-113(132(236)185-68-121(230)213-125(85(9)224)158(262)212-118(162(266)267)78-274-273-76-116(153(257)214-123)210-150(254)109(69-220)203-131(235)94(170)37-28-55-181-163(172)173)73-269-270-74-114(207-138(242)101(49-50-120(171)229)194-142(246)104(62-89-33-18-16-19-34-89)197-130(234)84(8)188-157(261)126(86(10)225)218-154(117)258)151(255)187-83(7)129(233)198-107(65-92-67-180-79-186-92)145(249)206-111(71-222)148(252)195-102(51-60-268-13)139(243)189-95(38-22-25-52-167)134(238)200-106(64-91-45-47-93(228)48-46-91)143(247)191-99(42-30-57-183-165(176)177)135(239)199-103(61-80(3)4)141(245)205-112(72-223)149(253)201-105(144(248)209-115)63-90-35-20-17-21-36-90/h16-21,33-36,45-48,67,79-88,94-119,123-128,220-228H,14-15,22-32,37-44,49-66,68-78,167-170H2,1-13H3,(H2,171,229)(H,180,186)(H,185,236)(H,187,255)(H,188,261)(H,189,243)(H,190,237)(H,191,247)(H,192,251)(H,193,256)(H,194,246)(H,195,252)(H,196,259)(H,197,234)(H,198,233)(H,199,239)(H,200,238)(H,201,253)(H,202,260)(H,203,235)(H,204,240)(H,205,245)(H,206,249)(H,207,242)(H,208,241)(H,209,248)(H,210,254)(H,211,263)(H,212,262)(H,213,230)(H,214,257)(H,215,264)(H,216,244)(H,217,250)(H,218,258)(H,231,232)(H,266,267)(H4,172,173,181)(H4,174,175,182)(H4,176,177,183)(H4,178,179,184)/t81-,82-,83-,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-,123-,124-,125-,126-,127-,128-/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 163n/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))		BDBM50115505
PNG
(CHEMBL3609224)
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](C)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/C166H267N53O48S7/c1-14-81(5)123-156(260)202-108(66-122(231)232)146(250)217-128(88(12)227)160(264)215-124(82(6)15-2)161(265)219-59-32-44-119(219)155(259)196-96(39-23-26-53-168)136(240)204-110(70-221)147(251)192-100(43-31-58-184-166(178)179)137(241)208-117-77-272-271-75-115-152(256)193-98(41-29-56-182-164(174)175)133(237)190-97(40-24-27-54-169)140(244)216-127(87(11)226)159(263)211-113(132(236)185-68-121(230)213-125(85(9)224)158(262)212-118(162(266)267)78-274-273-76-116(153(257)214-123)210-150(254)109(69-220)203-131(235)94(170)37-28-55-181-163(172)173)73-269-270-74-114(207-138(242)101(49-50-120(171)229)194-142(246)104(62-89-33-18-16-19-34-89)197-130(234)84(8)188-157(261)126(86(10)225)218-154(117)258)151(255)187-83(7)129(233)198-107(65-92-67-180-79-186-92)145(249)206-111(71-222)148(252)195-102(51-60-268-13)139(243)189-95(38-22-25-52-167)134(238)200-106(64-91-45-47-93(228)48-46-91)143(247)191-99(42-30-57-183-165(176)177)135(239)199-103(61-80(3)4)141(245)205-112(72-223)149(253)201-105(144(248)209-115)63-90-35-20-17-21-36-90/h16-21,33-36,45-48,67,79-88,94-119,123-128,220-228H,14-15,22-32,37-44,49-66,68-78,167-170H2,1-13H3,(H2,171,229)(H,180,186)(H,185,236)(H,187,255)(H,188,261)(H,189,243)(H,190,237)(H,191,247)(H,192,251)(H,193,256)(H,194,246)(H,195,252)(H,196,259)(H,197,234)(H,198,233)(H,199,239)(H,200,238)(H,201,253)(H,202,260)(H,203,235)(H,204,240)(H,205,245)(H,206,249)(H,207,242)(H,208,241)(H,209,248)(H,210,254)(H,211,263)(H,212,262)(H,213,230)(H,214,257)(H,215,264)(H,216,244)(H,217,250)(H,218,258)(H,231,232)(H,266,267)(H4,172,173,181)(H4,174,175,182)(H4,176,177,183)(H4,178,179,184)/t81-,82-,83-,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-,123-,124-,125-,126-,127-,128-/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 48n/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))		BDBM50115505
PNG
(CHEMBL3609224)
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](C)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/C166H267N53O48S7/c1-14-81(5)123-156(260)202-108(66-122(231)232)146(250)217-128(88(12)227)160(264)215-124(82(6)15-2)161(265)219-59-32-44-119(219)155(259)196-96(39-23-26-53-168)136(240)204-110(70-221)147(251)192-100(43-31-58-184-166(178)179)137(241)208-117-77-272-271-75-115-152(256)193-98(41-29-56-182-164(174)175)133(237)190-97(40-24-27-54-169)140(244)216-127(87(11)226)159(263)211-113(132(236)185-68-121(230)213-125(85(9)224)158(262)212-118(162(266)267)78-274-273-76-116(153(257)214-123)210-150(254)109(69-220)203-131(235)94(170)37-28-55-181-163(172)173)73-269-270-74-114(207-138(242)101(49-50-120(171)229)194-142(246)104(62-89-33-18-16-19-34-89)197-130(234)84(8)188-157(261)126(86(10)225)218-154(117)258)151(255)187-83(7)129(233)198-107(65-92-67-180-79-186-92)145(249)206-111(71-222)148(252)195-102(51-60-268-13)139(243)189-95(38-22-25-52-167)134(238)200-106(64-91-45-47-93(228)48-46-91)143(247)191-99(42-30-57-183-165(176)177)135(239)199-103(61-80(3)4)141(245)205-112(72-223)149(253)201-105(144(248)209-115)63-90-35-20-17-21-36-90/h16-21,33-36,45-48,67,79-88,94-119,123-128,220-228H,14-15,22-32,37-44,49-66,68-78,167-170H2,1-13H3,(H2,171,229)(H,180,186)(H,185,236)(H,187,255)(H,188,261)(H,189,243)(H,190,237)(H,191,247)(H,192,251)(H,193,256)(H,194,246)(H,195,252)(H,196,259)(H,197,234)(H,198,233)(H,199,239)(H,200,238)(H,201,253)(H,202,260)(H,203,235)(H,204,240)(H,205,245)(H,206,249)(H,207,242)(H,208,241)(H,209,248)(H,210,254)(H,211,263)(H,212,262)(H,213,230)(H,214,257)(H,215,264)(H,216,244)(H,217,250)(H,218,258)(H,231,232)(H,266,267)(H4,172,173,181)(H4,174,175,182)(H4,176,177,183)(H4,178,179,184)/t81-,82-,83-,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-,123-,124-,125-,126-,127-,128-/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 32n/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))		BDBM50115505
PNG
(CHEMBL3609224)
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](C)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/C166H267N53O48S7/c1-14-81(5)123-156(260)202-108(66-122(231)232)146(250)217-128(88(12)227)160(264)215-124(82(6)15-2)161(265)219-59-32-44-119(219)155(259)196-96(39-23-26-53-168)136(240)204-110(70-221)147(251)192-100(43-31-58-184-166(178)179)137(241)208-117-77-272-271-75-115-152(256)193-98(41-29-56-182-164(174)175)133(237)190-97(40-24-27-54-169)140(244)216-127(87(11)226)159(263)211-113(132(236)185-68-121(230)213-125(85(9)224)158(262)212-118(162(266)267)78-274-273-76-116(153(257)214-123)210-150(254)109(69-220)203-131(235)94(170)37-28-55-181-163(172)173)73-269-270-74-114(207-138(242)101(49-50-120(171)229)194-142(246)104(62-89-33-18-16-19-34-89)197-130(234)84(8)188-157(261)126(86(10)225)218-154(117)258)151(255)187-83(7)129(233)198-107(65-92-67-180-79-186-92)145(249)206-111(71-222)148(252)195-102(51-60-268-13)139(243)189-95(38-22-25-52-167)134(238)200-106(64-91-45-47-93(228)48-46-91)143(247)191-99(42-30-57-183-165(176)177)135(239)199-103(61-80(3)4)141(245)205-112(72-223)149(253)201-105(144(248)209-115)63-90-35-20-17-21-36-90/h16-21,33-36,45-48,67,79-88,94-119,123-128,220-228H,14-15,22-32,37-44,49-66,68-78,167-170H2,1-13H3,(H2,171,229)(H,180,186)(H,185,236)(H,187,255)(H,188,261)(H,189,243)(H,190,237)(H,191,247)(H,192,251)(H,193,256)(H,194,246)(H,195,252)(H,196,259)(H,197,234)(H,198,233)(H,199,239)(H,200,238)(H,201,253)(H,202,260)(H,203,235)(H,204,240)(H,205,245)(H,206,249)(H,207,242)(H,208,241)(H,209,248)(H,210,254)(H,211,263)(H,212,262)(H,213,230)(H,214,257)(H,215,264)(H,216,244)(H,217,250)(H,218,258)(H,231,232)(H,266,267)(H4,172,173,181)(H4,174,175,182)(H4,176,177,183)(H4,178,179,184)/t81-,82-,83-,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-,123-,124-,125-,126-,127-,128-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 3.5n/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