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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](C3CCCCC3)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](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=WDHGVVHBXWTZEI-HAPDRIAZSA-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 = 50077815   
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))		BDBM50077815
PNG
(CHEMBL3416928)
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](C3CCCCC3)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](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/C175H275N53O45S7/c1-13-91(10)137-172(273)228-63-34-49-128(228)166(267)213-119(75-134(239)240)155(256)210-116(72-129(181)232)152(253)211-118(74-133(237)238)154(255)200-105(44-25-29-58-179)147(248)217-124-83-278-276-81-122(159(260)202-103(42-23-27-56-177)144(245)208-113(68-94-50-52-98(231)53-51-94)157(258)224-135(89(6)7)167(268)205-110(140(183)241)67-93-35-16-14-17-36-93)219-150(251)114(69-96-76-194-101-40-21-20-39-99(96)101)209-145(246)102(41-22-26-55-176)199-151(252)115(70-97-77-190-86-196-97)214-169(270)138(92(11)230)226-149(250)107(46-31-60-192-174(186)187)201-158(259)120(79-229)215-162(263)125-84-279-280-85-126(164(265)225-137)218-146(247)104(43-24-28-57-178)197-143(244)106(45-30-59-191-173(184)185)198-148(249)108(54-64-274-12)203-170(271)139(95-37-18-15-19-38-95)222-131(234)78-195-142(243)111(65-87(2)3)206-161(262)121(216-141(242)100(180)71-132(235)236)80-275-277-82-123(220-163(124)264)160(261)204-109(47-32-61-193-175(188)189)171(272)227-62-33-48-127(227)165(266)212-117(73-130(182)233)153(254)207-112(66-88(4)5)156(257)223-136(90(8)9)168(269)221-125/h14,16-17,20-21,35-36,39-40,50-53,76-77,86-92,95,100,102-128,135-139,194,229-231H,13,15,18-19,22-34,37-38,41-49,54-75,78-85,176-180H2,1-12H3,(H2,181,232)(H2,182,233)(H2,183,241)(H,190,196)(H,195,243)(H,197,244)(H,198,249)(H,199,252)(H,200,255)(H,201,259)(H,202,260)(H,203,271)(H,204,261)(H,205,268)(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,222,234)(H,223,257)(H,224,258)(H,225,265)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t91-,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-,139-/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))		BDBM50077815
PNG
(CHEMBL3416928)
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](C3CCCCC3)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](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/C175H275N53O45S7/c1-13-91(10)137-172(273)228-63-34-49-128(228)166(267)213-119(75-134(239)240)155(256)210-116(72-129(181)232)152(253)211-118(74-133(237)238)154(255)200-105(44-25-29-58-179)147(248)217-124-83-278-276-81-122(159(260)202-103(42-23-27-56-177)144(245)208-113(68-94-50-52-98(231)53-51-94)157(258)224-135(89(6)7)167(268)205-110(140(183)241)67-93-35-16-14-17-36-93)219-150(251)114(69-96-76-194-101-40-21-20-39-99(96)101)209-145(246)102(41-22-26-55-176)199-151(252)115(70-97-77-190-86-196-97)214-169(270)138(92(11)230)226-149(250)107(46-31-60-192-174(186)187)201-158(259)120(79-229)215-162(263)125-84-279-280-85-126(164(265)225-137)218-146(247)104(43-24-28-57-178)197-143(244)106(45-30-59-191-173(184)185)198-148(249)108(54-64-274-12)203-170(271)139(95-37-18-15-19-38-95)222-131(234)78-195-142(243)111(65-87(2)3)206-161(262)121(216-141(242)100(180)71-132(235)236)80-275-277-82-123(220-163(124)264)160(261)204-109(47-32-61-193-175(188)189)171(272)227-62-33-48-127(227)165(266)212-117(73-130(182)233)153(254)207-112(66-88(4)5)156(257)223-136(90(8)9)168(269)221-125/h14,16-17,20-21,35-36,39-40,50-53,76-77,86-92,95,100,102-128,135-139,194,229-231H,13,15,18-19,22-34,37-38,41-49,54-75,78-85,176-180H2,1-12H3,(H2,181,232)(H2,182,233)(H2,183,241)(H,190,196)(H,195,243)(H,197,244)(H,198,249)(H,199,252)(H,200,255)(H,201,259)(H,202,260)(H,203,271)(H,204,261)(H,205,268)(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,222,234)(H,223,257)(H,224,258)(H,225,265)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t91-,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-,139-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 6n/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))		BDBM50077815
PNG
(CHEMBL3416928)
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](C3CCCCC3)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](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/C175H275N53O45S7/c1-13-91(10)137-172(273)228-63-34-49-128(228)166(267)213-119(75-134(239)240)155(256)210-116(72-129(181)232)152(253)211-118(74-133(237)238)154(255)200-105(44-25-29-58-179)147(248)217-124-83-278-276-81-122(159(260)202-103(42-23-27-56-177)144(245)208-113(68-94-50-52-98(231)53-51-94)157(258)224-135(89(6)7)167(268)205-110(140(183)241)67-93-35-16-14-17-36-93)219-150(251)114(69-96-76-194-101-40-21-20-39-99(96)101)209-145(246)102(41-22-26-55-176)199-151(252)115(70-97-77-190-86-196-97)214-169(270)138(92(11)230)226-149(250)107(46-31-60-192-174(186)187)201-158(259)120(79-229)215-162(263)125-84-279-280-85-126(164(265)225-137)218-146(247)104(43-24-28-57-178)197-143(244)106(45-30-59-191-173(184)185)198-148(249)108(54-64-274-12)203-170(271)139(95-37-18-15-19-38-95)222-131(234)78-195-142(243)111(65-87(2)3)206-161(262)121(216-141(242)100(180)71-132(235)236)80-275-277-82-123(220-163(124)264)160(261)204-109(47-32-61-193-175(188)189)171(272)227-62-33-48-127(227)165(266)212-117(73-130(182)233)153(254)207-112(66-88(4)5)156(257)223-136(90(8)9)168(269)221-125/h14,16-17,20-21,35-36,39-40,50-53,76-77,86-92,95,100,102-128,135-139,194,229-231H,13,15,18-19,22-34,37-38,41-49,54-75,78-85,176-180H2,1-12H3,(H2,181,232)(H2,182,233)(H2,183,241)(H,190,196)(H,195,243)(H,197,244)(H,198,249)(H,199,252)(H,200,255)(H,201,259)(H,202,260)(H,203,271)(H,204,261)(H,205,268)(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,222,234)(H,223,257)(H,224,258)(H,225,265)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t91-,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-,139-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.50E+3n/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