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BDBM50115506 CHEMBL3609225

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](C)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=OVQPOMHBBAFOQK-LIDVSJNRSA-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 = 50115506   
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))		BDBM50115506
PNG
(CHEMBL3609225)
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](C)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/C166H272N52O48S7/c1-14-82(5)123-156(259)201-108(69-122(230)231)146(249)216-128(89(12)226)160(263)214-124(83(6)15-2)161(264)218-63-34-47-119(218)155(258)196-97(42-24-28-57-169)137(240)204-111(73-221)148(251)191-101(46-33-62-184-166(179)180)138(241)207-117-79-271-270-77-115-152(255)193-99(44-31-60-182-164(175)176)134(237)189-98(43-25-29-58-170)141(244)215-127(88(11)225)159(262)210-113(132(235)185-70-121(229)212-125(86(9)223)158(261)211-118(162(265)266)80-273-272-78-116(153(256)213-123)209-150(253)110(72-220)203-131(234)94(171)39-30-59-181-163(173)174)75-268-269-76-114(206-139(242)102(52-53-120(172)228)194-143(246)105(66-90-35-18-16-19-36-90)197-129(232)85(8)187-157(260)126(87(10)224)217-154(117)257)151(254)192-95(40-22-26-55-167)133(236)186-84(7)130(233)202-109(71-219)147(250)195-103(54-64-267-13)140(243)188-96(41-23-27-56-168)135(238)199-107(68-92-48-50-93(227)51-49-92)144(247)190-100(45-32-61-183-165(177)178)136(239)198-104(65-81(3)4)142(245)205-112(74-222)149(252)200-106(145(248)208-115)67-91-37-20-17-21-38-91/h16-21,35-38,48-51,81-89,94-119,123-128,219-227H,14-15,22-34,39-47,52-80,167-171H2,1-13H3,(H2,172,228)(H,185,235)(H,186,236)(H,187,260)(H,188,243)(H,189,237)(H,190,247)(H,191,251)(H,192,254)(H,193,255)(H,194,246)(H,195,250)(H,196,258)(H,197,232)(H,198,239)(H,199,238)(H,200,252)(H,201,259)(H,202,233)(H,203,234)(H,204,240)(H,205,245)(H,206,242)(H,207,241)(H,208,248)(H,209,253)(H,210,262)(H,211,261)(H,212,229)(H,213,256)(H,214,263)(H,215,244)(H,216,249)(H,217,257)(H,230,231)(H,265,266)(H4,173,174,181)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t82-,83-,84-,85-,86+,87+,88+,89+,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 240n/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))		BDBM50115506
PNG
(CHEMBL3609225)
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](C)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/C166H272N52O48S7/c1-14-82(5)123-156(259)201-108(69-122(230)231)146(249)216-128(89(12)226)160(263)214-124(83(6)15-2)161(264)218-63-34-47-119(218)155(258)196-97(42-24-28-57-169)137(240)204-111(73-221)148(251)191-101(46-33-62-184-166(179)180)138(241)207-117-79-271-270-77-115-152(255)193-99(44-31-60-182-164(175)176)134(237)189-98(43-25-29-58-170)141(244)215-127(88(11)225)159(262)210-113(132(235)185-70-121(229)212-125(86(9)223)158(261)211-118(162(265)266)80-273-272-78-116(153(256)213-123)209-150(253)110(72-220)203-131(234)94(171)39-30-59-181-163(173)174)75-268-269-76-114(206-139(242)102(52-53-120(172)228)194-143(246)105(66-90-35-18-16-19-36-90)197-129(232)85(8)187-157(260)126(87(10)224)217-154(117)257)151(254)192-95(40-22-26-55-167)133(236)186-84(7)130(233)202-109(71-219)147(250)195-103(54-64-267-13)140(243)188-96(41-23-27-56-168)135(238)199-107(68-92-48-50-93(227)51-49-92)144(247)190-100(45-32-61-183-165(177)178)136(239)198-104(65-81(3)4)142(245)205-112(74-222)149(252)200-106(145(248)208-115)67-91-37-20-17-21-38-91/h16-21,35-38,48-51,81-89,94-119,123-128,219-227H,14-15,22-34,39-47,52-80,167-171H2,1-13H3,(H2,172,228)(H,185,235)(H,186,236)(H,187,260)(H,188,243)(H,189,237)(H,190,247)(H,191,251)(H,192,254)(H,193,255)(H,194,246)(H,195,250)(H,196,258)(H,197,232)(H,198,239)(H,199,238)(H,200,252)(H,201,259)(H,202,233)(H,203,234)(H,204,240)(H,205,245)(H,206,242)(H,207,241)(H,208,248)(H,209,253)(H,210,262)(H,211,261)(H,212,229)(H,213,256)(H,214,263)(H,215,244)(H,216,249)(H,217,257)(H,230,231)(H,265,266)(H4,173,174,181)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t82-,83-,84-,85-,86+,87+,88+,89+,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 556n/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))		BDBM50115506
PNG
(CHEMBL3609225)
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](C)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/C166H272N52O48S7/c1-14-82(5)123-156(259)201-108(69-122(230)231)146(249)216-128(89(12)226)160(263)214-124(83(6)15-2)161(264)218-63-34-47-119(218)155(258)196-97(42-24-28-57-169)137(240)204-111(73-221)148(251)191-101(46-33-62-184-166(179)180)138(241)207-117-79-271-270-77-115-152(255)193-99(44-31-60-182-164(175)176)134(237)189-98(43-25-29-58-170)141(244)215-127(88(11)225)159(262)210-113(132(235)185-70-121(229)212-125(86(9)223)158(261)211-118(162(265)266)80-273-272-78-116(153(256)213-123)209-150(253)110(72-220)203-131(234)94(171)39-30-59-181-163(173)174)75-268-269-76-114(206-139(242)102(52-53-120(172)228)194-143(246)105(66-90-35-18-16-19-36-90)197-129(232)85(8)187-157(260)126(87(10)224)217-154(117)257)151(254)192-95(40-22-26-55-167)133(236)186-84(7)130(233)202-109(71-219)147(250)195-103(54-64-267-13)140(243)188-96(41-23-27-56-168)135(238)199-107(68-92-48-50-93(227)51-49-92)144(247)190-100(45-32-61-183-165(177)178)136(239)198-104(65-81(3)4)142(245)205-112(74-222)149(252)200-106(145(248)208-115)67-91-37-20-17-21-38-91/h16-21,35-38,48-51,81-89,94-119,123-128,219-227H,14-15,22-34,39-47,52-80,167-171H2,1-13H3,(H2,172,228)(H,185,235)(H,186,236)(H,187,260)(H,188,243)(H,189,237)(H,190,247)(H,191,251)(H,192,254)(H,193,255)(H,194,246)(H,195,250)(H,196,258)(H,197,232)(H,198,239)(H,199,238)(H,200,252)(H,201,259)(H,202,233)(H,203,234)(H,204,240)(H,205,245)(H,206,242)(H,207,241)(H,208,248)(H,209,253)(H,210,262)(H,211,261)(H,212,229)(H,213,256)(H,214,263)(H,215,244)(H,216,249)(H,217,257)(H,230,231)(H,265,266)(H4,173,174,181)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t82-,83-,84-,85-,86+,87+,88+,89+,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 301n/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))		BDBM50115506
PNG
(CHEMBL3609225)
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](C)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/C166H272N52O48S7/c1-14-82(5)123-156(259)201-108(69-122(230)231)146(249)216-128(89(12)226)160(263)214-124(83(6)15-2)161(264)218-63-34-47-119(218)155(258)196-97(42-24-28-57-169)137(240)204-111(73-221)148(251)191-101(46-33-62-184-166(179)180)138(241)207-117-79-271-270-77-115-152(255)193-99(44-31-60-182-164(175)176)134(237)189-98(43-25-29-58-170)141(244)215-127(88(11)225)159(262)210-113(132(235)185-70-121(229)212-125(86(9)223)158(261)211-118(162(265)266)80-273-272-78-116(153(256)213-123)209-150(253)110(72-220)203-131(234)94(171)39-30-59-181-163(173)174)75-268-269-76-114(206-139(242)102(52-53-120(172)228)194-143(246)105(66-90-35-18-16-19-36-90)197-129(232)85(8)187-157(260)126(87(10)224)217-154(117)257)151(254)192-95(40-22-26-55-167)133(236)186-84(7)130(233)202-109(71-219)147(250)195-103(54-64-267-13)140(243)188-96(41-23-27-56-168)135(238)199-107(68-92-48-50-93(227)51-49-92)144(247)190-100(45-32-61-183-165(177)178)136(239)198-104(65-81(3)4)142(245)205-112(74-222)149(252)200-106(145(248)208-115)67-91-37-20-17-21-38-91/h16-21,35-38,48-51,81-89,94-119,123-128,219-227H,14-15,22-34,39-47,52-80,167-171H2,1-13H3,(H2,172,228)(H,185,235)(H,186,236)(H,187,260)(H,188,243)(H,189,237)(H,190,247)(H,191,251)(H,192,254)(H,193,255)(H,194,246)(H,195,250)(H,196,258)(H,197,232)(H,198,239)(H,199,238)(H,200,252)(H,201,259)(H,202,233)(H,203,234)(H,204,240)(H,205,245)(H,206,242)(H,207,241)(H,208,248)(H,209,253)(H,210,262)(H,211,261)(H,212,229)(H,213,256)(H,214,263)(H,215,244)(H,216,249)(H,217,257)(H,230,231)(H,265,266)(H4,173,174,181)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t82-,83-,84-,85-,86+,87+,88+,89+,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 5.30n/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