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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](C)C(=O)N[C@@H](Cc3ccccc3)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](Cc2cnc[nH]2)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](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=MLPXAEWHSAPBSG-ZZFUMOBZSA-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 = 50077784   
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 5 subunit alpha


(Homo sapiens (Human))		BDBM50077784
PNG
(CHEMBL3416940)
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](C)C(=O)N[C@@H](Cc3ccccc3)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](Cc2cnc[nH]2)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](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C174H267N53O45S6/c1-13-90(10)137-171(272)227-62-34-49-128(227)166(267)213-119(74-134(238)239)155(256)210-116(71-129(180)231)152(253)211-118(73-133(236)237)154(255)199-105(44-25-29-57-178)147(248)217-124-82-276-274-80-122(159(260)202-103(42-23-27-55-176)144(245)208-113(67-95-50-52-98(230)53-51-95)157(258)223-135(88(6)7)167(268)204-109(139(182)240)65-93-35-16-14-17-36-93)219-150(251)114(68-96-75-193-101-40-21-20-39-99(96)101)209-145(246)102(41-22-26-54-175)198-151(252)115(69-97-76-189-85-195-97)214-169(270)138(92(12)229)225-148(249)107(46-31-59-191-173(185)186)201-158(259)120(78-228)215-162(263)125-83-277-278-84-126(164(265)224-137)218-146(247)104(43-24-28-56-177)197-143(244)106(45-30-58-190-172(183)184)200-149(250)112(66-94-37-18-15-19-38-94)205-140(241)91(11)196-131(233)77-194-142(243)110(63-86(2)3)206-161(262)121(216-141(242)100(179)70-132(234)235)79-273-275-81-123(220-163(124)264)160(261)203-108(47-32-60-192-174(187)188)170(271)226-61-33-48-127(226)165(266)212-117(72-130(181)232)153(254)207-111(64-87(4)5)156(257)222-136(89(8)9)168(269)221-125/h14-21,35-40,50-53,75-76,85-92,100,102-128,135-138,193,228-230H,13,22-34,41-49,54-74,77-84,175-179H2,1-12H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,233)(H,197,244)(H,198,252)(H,199,255)(H,200,250)(H,201,259)(H,202,260)(H,203,261)(H,204,268)(H,205,241)(H,206,262)(H,207,254)(H,208,245)(H,209,246)(H,210,256)(H,211,253)(H,212,266)(H,213,267)(H,214,270)(H,215,263)(H,216,242)(H,217,248)(H,218,247)(H,219,251)(H,220,264)(H,221,269)(H,222,257)(H,223,258)(H,224,265)(H,225,249)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,92+,100-,102-,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-,135-,136-,137-,138-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay

J Med Chem 58: 2299-314 (2015)


Article DOI: 10.1021/jm501765v
BindingDB Entry DOI: 10.7270/Q2F47QVK
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50077784
PNG
(CHEMBL3416940)
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](C)C(=O)N[C@@H](Cc3ccccc3)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](Cc2cnc[nH]2)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](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C174H267N53O45S6/c1-13-90(10)137-171(272)227-62-34-49-128(227)166(267)213-119(74-134(238)239)155(256)210-116(71-129(180)231)152(253)211-118(73-133(236)237)154(255)199-105(44-25-29-57-178)147(248)217-124-82-276-274-80-122(159(260)202-103(42-23-27-55-176)144(245)208-113(67-95-50-52-98(230)53-51-95)157(258)223-135(88(6)7)167(268)204-109(139(182)240)65-93-35-16-14-17-36-93)219-150(251)114(68-96-75-193-101-40-21-20-39-99(96)101)209-145(246)102(41-22-26-54-175)198-151(252)115(69-97-76-189-85-195-97)214-169(270)138(92(12)229)225-148(249)107(46-31-59-191-173(185)186)201-158(259)120(78-228)215-162(263)125-83-277-278-84-126(164(265)224-137)218-146(247)104(43-24-28-56-177)197-143(244)106(45-30-58-190-172(183)184)200-149(250)112(66-94-37-18-15-19-38-94)205-140(241)91(11)196-131(233)77-194-142(243)110(63-86(2)3)206-161(262)121(216-141(242)100(179)70-132(234)235)79-273-275-81-123(220-163(124)264)160(261)203-108(47-32-60-192-174(187)188)170(271)226-61-33-48-127(226)165(266)212-117(72-130(181)232)153(254)207-111(64-87(4)5)156(257)222-136(89(8)9)168(269)221-125/h14-21,35-40,50-53,75-76,85-92,100,102-128,135-138,193,228-230H,13,22-34,41-49,54-74,77-84,175-179H2,1-12H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,233)(H,197,244)(H,198,252)(H,199,255)(H,200,250)(H,201,259)(H,202,260)(H,203,261)(H,204,268)(H,205,241)(H,206,262)(H,207,254)(H,208,245)(H,209,246)(H,210,256)(H,211,253)(H,212,266)(H,213,267)(H,214,270)(H,215,263)(H,216,242)(H,217,248)(H,218,247)(H,219,251)(H,220,264)(H,221,269)(H,222,257)(H,223,258)(H,224,265)(H,225,249)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,92+,100-,102-,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-,135-,136-,137-,138-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clamp assay

J Med Chem 58: 2299-314 (2015)


Article DOI: 10.1021/jm501765v
BindingDB Entry DOI: 10.7270/Q2F47QVK
More data for this
Ligand-Target Pair
Sodium channel protein type 4 subunit alpha


(Homo sapiens (Human))		BDBM50077784
PNG
(CHEMBL3416940)
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](C)C(=O)N[C@@H](Cc3ccccc3)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](Cc2cnc[nH]2)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](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C174H267N53O45S6/c1-13-90(10)137-171(272)227-62-34-49-128(227)166(267)213-119(74-134(238)239)155(256)210-116(71-129(180)231)152(253)211-118(73-133(236)237)154(255)199-105(44-25-29-57-178)147(248)217-124-82-276-274-80-122(159(260)202-103(42-23-27-55-176)144(245)208-113(67-95-50-52-98(230)53-51-95)157(258)223-135(88(6)7)167(268)204-109(139(182)240)65-93-35-16-14-17-36-93)219-150(251)114(68-96-75-193-101-40-21-20-39-99(96)101)209-145(246)102(41-22-26-54-175)198-151(252)115(69-97-76-189-85-195-97)214-169(270)138(92(12)229)225-148(249)107(46-31-59-191-173(185)186)201-158(259)120(78-228)215-162(263)125-83-277-278-84-126(164(265)224-137)218-146(247)104(43-24-28-56-177)197-143(244)106(45-30-58-190-172(183)184)200-149(250)112(66-94-37-18-15-19-38-94)205-140(241)91(11)196-131(233)77-194-142(243)110(63-86(2)3)206-161(262)121(216-141(242)100(179)70-132(234)235)79-273-275-81-123(220-163(124)264)160(261)203-108(47-32-60-192-174(187)188)170(271)226-61-33-48-127(226)165(266)212-117(72-130(181)232)153(254)207-111(64-87(4)5)156(257)222-136(89(8)9)168(269)221-125/h14-21,35-40,50-53,75-76,85-92,100,102-128,135-138,193,228-230H,13,22-34,41-49,54-74,77-84,175-179H2,1-12H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,243)(H,196,233)(H,197,244)(H,198,252)(H,199,255)(H,200,250)(H,201,259)(H,202,260)(H,203,261)(H,204,268)(H,205,241)(H,206,262)(H,207,254)(H,208,245)(H,209,246)(H,210,256)(H,211,253)(H,212,266)(H,213,267)(H,214,270)(H,215,263)(H,216,242)(H,217,248)(H,218,247)(H,219,251)(H,220,264)(H,221,269)(H,222,257)(H,223,258)(H,224,265)(H,225,249)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t90-,91-,92+,100-,102-,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-,135-,136-,137-,138-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 740n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay

J Med Chem 58: 2299-314 (2015)


Article DOI: 10.1021/jm501765v
BindingDB Entry DOI: 10.7270/Q2F47QVK
More data for this
Ligand-Target Pair