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BDBM50077835 CHEMBL3416924

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)[C@@H](CC(C)C)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=NUWOYXJZRNUOAG-XJSQHKOTSA-N

Data: 3 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 3 hits for monomerid = 50077835   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50077835
PNG
(CHEMBL3416924)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@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)[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)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@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C174H275N53O45S7/c1-16-91(12)137-171(272)227-61-34-47-127(227)165(266)212-118(74-134(238)239)154(255)209-115(71-129(180)231)151(252)210-117(73-133(236)237)153(254)199-104(42-25-29-56-178)146(247)216-123-82-277-275-80-121(158(259)201-102(40-23-27-54-176)143(244)207-112(67-94-48-50-97(230)51-49-94)156(257)222-135(89(8)9)167(268)204-109(139(182)240)66-93-35-18-17-19-36-93)218-149(250)113(68-95-75-193-100-38-21-20-37-98(95)100)208-144(245)101(39-22-26-53-175)198-150(251)114(69-96-76-189-85-195-96)213-169(270)138(92(13)229)224-148(249)106(44-31-58-191-173(185)186)200-157(258)119(78-228)214-161(262)124-83-278-279-84-125(163(264)223-137)217-145(246)103(41-24-28-55-177)196-142(243)105(43-30-57-190-172(183)184)197-147(248)107(52-62-273-15)202-166(267)128(65-88(6)7)225(14)131(233)77-194-141(242)110(63-86(2)3)205-160(261)120(215-140(241)99(179)70-132(234)235)79-274-276-81-122(219-162(123)263)159(260)203-108(45-32-59-192-174(187)188)170(271)226-60-33-46-126(226)164(265)211-116(72-130(181)232)152(253)206-111(64-87(4)5)155(256)221-136(90(10)11)168(269)220-124/h17-21,35-38,48-51,75-76,85-92,99,101-128,135-138,193,228-230H,16,22-34,39-47,52-74,77-84,175-179H2,1-15H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,242)(H,196,243)(H,197,248)(H,198,251)(H,199,254)(H,200,258)(H,201,259)(H,202,267)(H,203,260)(H,204,268)(H,205,261)(H,206,253)(H,207,244)(H,208,245)(H,209,255)(H,210,252)(H,211,265)(H,212,266)(H,213,270)(H,214,262)(H,215,241)(H,216,247)(H,217,246)(H,218,250)(H,219,263)(H,220,269)(H,221,256)(H,222,257)(H,223,264)(H,224,249)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t91-,92+,99-,101-,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

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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))
BDBM50077835
PNG
(CHEMBL3416924)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@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)[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)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@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C174H275N53O45S7/c1-16-91(12)137-171(272)227-61-34-47-127(227)165(266)212-118(74-134(238)239)154(255)209-115(71-129(180)231)151(252)210-117(73-133(236)237)153(254)199-104(42-25-29-56-178)146(247)216-123-82-277-275-80-121(158(259)201-102(40-23-27-54-176)143(244)207-112(67-94-48-50-97(230)51-49-94)156(257)222-135(89(8)9)167(268)204-109(139(182)240)66-93-35-18-17-19-36-93)218-149(250)113(68-95-75-193-100-38-21-20-37-98(95)100)208-144(245)101(39-22-26-53-175)198-150(251)114(69-96-76-189-85-195-96)213-169(270)138(92(13)229)224-148(249)106(44-31-58-191-173(185)186)200-157(258)119(78-228)214-161(262)124-83-278-279-84-125(163(264)223-137)217-145(246)103(41-24-28-55-177)196-142(243)105(43-30-57-190-172(183)184)197-147(248)107(52-62-273-15)202-166(267)128(65-88(6)7)225(14)131(233)77-194-141(242)110(63-86(2)3)205-160(261)120(215-140(241)99(179)70-132(234)235)79-274-276-81-122(219-162(123)263)159(260)203-108(45-32-59-192-174(187)188)170(271)226-60-33-46-126(226)164(265)211-116(72-130(181)232)152(253)206-111(64-87(4)5)155(256)221-136(90(10)11)168(269)220-124/h17-21,35-38,48-51,75-76,85-92,99,101-128,135-138,193,228-230H,16,22-34,39-47,52-74,77-84,175-179H2,1-15H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,242)(H,196,243)(H,197,248)(H,198,251)(H,199,254)(H,200,258)(H,201,259)(H,202,267)(H,203,260)(H,204,268)(H,205,261)(H,206,253)(H,207,244)(H,208,245)(H,209,255)(H,210,252)(H,211,265)(H,212,266)(H,213,270)(H,214,262)(H,215,241)(H,216,247)(H,217,246)(H,218,250)(H,219,263)(H,220,269)(H,221,256)(H,222,257)(H,223,264)(H,224,249)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t91-,92+,99-,101-,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

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 25n/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
Voltage-gated sodium channel subunit alpha Nav1.4 (Nav1.4)


(Homo sapiens (Human))
BDBM50077835
PNG
(CHEMBL3416924)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@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)[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)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@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C174H275N53O45S7/c1-16-91(12)137-171(272)227-61-34-47-127(227)165(266)212-118(74-134(238)239)154(255)209-115(71-129(180)231)151(252)210-117(73-133(236)237)153(254)199-104(42-25-29-56-178)146(247)216-123-82-277-275-80-121(158(259)201-102(40-23-27-54-176)143(244)207-112(67-94-48-50-97(230)51-49-94)156(257)222-135(89(8)9)167(268)204-109(139(182)240)66-93-35-18-17-19-36-93)218-149(250)113(68-95-75-193-100-38-21-20-37-98(95)100)208-144(245)101(39-22-26-53-175)198-150(251)114(69-96-76-189-85-195-96)213-169(270)138(92(13)229)224-148(249)106(44-31-58-191-173(185)186)200-157(258)119(78-228)214-161(262)124-83-278-279-84-125(163(264)223-137)217-145(246)103(41-24-28-55-177)196-142(243)105(43-30-57-190-172(183)184)197-147(248)107(52-62-273-15)202-166(267)128(65-88(6)7)225(14)131(233)77-194-141(242)110(63-86(2)3)205-160(261)120(215-140(241)99(179)70-132(234)235)79-274-276-81-122(219-162(123)263)159(260)203-108(45-32-59-192-174(187)188)170(271)226-60-33-46-126(226)164(265)211-116(72-130(181)232)152(253)206-111(64-87(4)5)155(256)221-136(90(10)11)168(269)220-124/h17-21,35-38,48-51,75-76,85-92,99,101-128,135-138,193,228-230H,16,22-34,39-47,52-74,77-84,175-179H2,1-15H3,(H2,180,231)(H2,181,232)(H2,182,240)(H,189,195)(H,194,242)(H,196,243)(H,197,248)(H,198,251)(H,199,254)(H,200,258)(H,201,259)(H,202,267)(H,203,260)(H,204,268)(H,205,261)(H,206,253)(H,207,244)(H,208,245)(H,209,255)(H,210,252)(H,211,265)(H,212,266)(H,213,270)(H,214,262)(H,215,241)(H,216,247)(H,217,246)(H,218,250)(H,219,263)(H,220,269)(H,221,256)(H,222,257)(H,223,264)(H,224,249)(H,234,235)(H,236,237)(H,238,239)(H4,183,184,190)(H4,185,186,191)(H4,187,188,192)/t91-,92+,99-,101-,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

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.70E+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