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SMILES: [H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=IXXSLXXUOAYZEZ-CYKKEKOVSA-N

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 3 hits for monomerid = 50164277   
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
Sodium channel protein type 4 subunit alpha


(Homo sapiens (Human))		BDBM50164277
PNG
(CHEMBL3798058)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C182H272N54O45S7/c1-11-95(8)145-179(281)236-65-34-51-137(236)175(277)223-128(79-143(247)248)165(267)220-125(76-138(188)240)162(264)221-127(78-142(245)246)164(266)209-112(46-25-29-60-186)154(256)227-133-88-286-284-86-131(168(270)211-110(44-23-27-58-184)151(253)217-121(71-99-52-54-103(239)55-53-99)158(260)219-122(72-100-80-201-107-41-20-18-39-104(100)107)159(261)214-117(147(190)249)69-97-35-14-12-15-36-97)229-160(262)123(73-101-81-202-108-42-21-19-40-105(101)108)218-152(254)109(43-22-26-57-183)208-161(263)124(74-102-82-197-91-204-102)224-177(279)146(96(9)238)234-156(258)114(48-31-62-199-181(193)194)210-167(269)129(84-237)225-171(273)134-89-287-288-90-135(173(275)233-145)228-153(255)111(45-24-28-59-185)206-150(252)113(47-30-61-198-180(191)192)207-155(257)115(56-66-282-10)212-157(259)120(70-98-37-16-13-17-38-98)205-140(242)83-203-149(251)118(67-92(2)3)215-170(272)130(226-148(250)106(187)75-141(243)244)85-283-285-87-132(230-172(133)274)169(271)213-116(49-32-63-200-182(195)196)178(280)235-64-33-50-136(235)174(276)222-126(77-139(189)241)163(265)216-119(68-93(4)5)166(268)232-144(94(6)7)176(278)231-134/h12-21,35-42,52-55,80-82,91-96,106,109-137,144-146,201-202,237-239H,11,22-34,43-51,56-79,83-90,183-187H2,1-10H3,(H2,188,240)(H2,189,241)(H2,190,249)(H,197,204)(H,203,251)(H,205,242)(H,206,252)(H,207,257)(H,208,263)(H,209,266)(H,210,269)(H,211,270)(H,212,259)(H,213,271)(H,214,261)(H,215,272)(H,216,265)(H,217,253)(H,218,254)(H,219,260)(H,220,267)(H,221,264)(H,222,276)(H,223,277)(H,224,279)(H,225,273)(H,226,250)(H,227,256)(H,228,255)(H,229,262)(H,230,274)(H,231,278)(H,232,268)(H,233,275)(H,234,258)(H,243,244)(H,245,246)(H,247,248)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t95-,96+,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,144-,145-,146-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50164277
PNG
(CHEMBL3798058)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C182H272N54O45S7/c1-11-95(8)145-179(281)236-65-34-51-137(236)175(277)223-128(79-143(247)248)165(267)220-125(76-138(188)240)162(264)221-127(78-142(245)246)164(266)209-112(46-25-29-60-186)154(256)227-133-88-286-284-86-131(168(270)211-110(44-23-27-58-184)151(253)217-121(71-99-52-54-103(239)55-53-99)158(260)219-122(72-100-80-201-107-41-20-18-39-104(100)107)159(261)214-117(147(190)249)69-97-35-14-12-15-36-97)229-160(262)123(73-101-81-202-108-42-21-19-40-105(101)108)218-152(254)109(43-22-26-57-183)208-161(263)124(74-102-82-197-91-204-102)224-177(279)146(96(9)238)234-156(258)114(48-31-62-199-181(193)194)210-167(269)129(84-237)225-171(273)134-89-287-288-90-135(173(275)233-145)228-153(255)111(45-24-28-59-185)206-150(252)113(47-30-61-198-180(191)192)207-155(257)115(56-66-282-10)212-157(259)120(70-98-37-16-13-17-38-98)205-140(242)83-203-149(251)118(67-92(2)3)215-170(272)130(226-148(250)106(187)75-141(243)244)85-283-285-87-132(230-172(133)274)169(271)213-116(49-32-63-200-182(195)196)178(280)235-64-33-50-136(235)174(276)222-126(77-139(189)241)163(265)216-119(68-93(4)5)166(268)232-144(94(6)7)176(278)231-134/h12-21,35-42,52-55,80-82,91-96,106,109-137,144-146,201-202,237-239H,11,22-34,43-51,56-79,83-90,183-187H2,1-10H3,(H2,188,240)(H2,189,241)(H2,190,249)(H,197,204)(H,203,251)(H,205,242)(H,206,252)(H,207,257)(H,208,263)(H,209,266)(H,210,269)(H,211,270)(H,212,259)(H,213,271)(H,214,261)(H,215,272)(H,216,265)(H,217,253)(H,218,254)(H,219,260)(H,220,267)(H,221,264)(H,222,276)(H,223,277)(H,224,279)(H,225,273)(H,226,250)(H,227,256)(H,228,255)(H,229,262)(H,230,274)(H,231,278)(H,232,268)(H,233,275)(H,234,258)(H,243,244)(H,245,246)(H,247,248)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t95-,96+,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,144-,145-,146-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

Similars
Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50164277
PNG
(CHEMBL3798058)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C182H272N54O45S7/c1-11-95(8)145-179(281)236-65-34-51-137(236)175(277)223-128(79-143(247)248)165(267)220-125(76-138(188)240)162(264)221-127(78-142(245)246)164(266)209-112(46-25-29-60-186)154(256)227-133-88-286-284-86-131(168(270)211-110(44-23-27-58-184)151(253)217-121(71-99-52-54-103(239)55-53-99)158(260)219-122(72-100-80-201-107-41-20-18-39-104(100)107)159(261)214-117(147(190)249)69-97-35-14-12-15-36-97)229-160(262)123(73-101-81-202-108-42-21-19-40-105(101)108)218-152(254)109(43-22-26-57-183)208-161(263)124(74-102-82-197-91-204-102)224-177(279)146(96(9)238)234-156(258)114(48-31-62-199-181(193)194)210-167(269)129(84-237)225-171(273)134-89-287-288-90-135(173(275)233-145)228-153(255)111(45-24-28-59-185)206-150(252)113(47-30-61-198-180(191)192)207-155(257)115(56-66-282-10)212-157(259)120(70-98-37-16-13-17-38-98)205-140(242)83-203-149(251)118(67-92(2)3)215-170(272)130(226-148(250)106(187)75-141(243)244)85-283-285-87-132(230-172(133)274)169(271)213-116(49-32-63-200-182(195)196)178(280)235-64-33-50-136(235)174(276)222-126(77-139(189)241)163(265)216-119(68-93(4)5)166(268)232-144(94(6)7)176(278)231-134/h12-21,35-42,52-55,80-82,91-96,106,109-137,144-146,201-202,237-239H,11,22-34,43-51,56-79,83-90,183-187H2,1-10H3,(H2,188,240)(H2,189,241)(H2,190,249)(H,197,204)(H,203,251)(H,205,242)(H,206,252)(H,207,257)(H,208,263)(H,209,266)(H,210,269)(H,211,270)(H,212,259)(H,213,271)(H,214,261)(H,215,272)(H,216,265)(H,217,253)(H,218,254)(H,219,260)(H,220,267)(H,221,264)(H,222,276)(H,223,277)(H,224,279)(H,225,273)(H,226,250)(H,227,256)(H,228,255)(H,229,262)(H,230,274)(H,231,278)(H,232,268)(H,233,275)(H,234,258)(H,243,244)(H,245,246)(H,247,248)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t95-,96+,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,144-,145-,146-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

Similars
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair