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BDBM50164273 CHEMBL3800441

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](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](CCSC)NC3=O)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=GMFDYPPRJYFPQX-CPGDPWTJNA-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 = 50164273   
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 9 subunit alpha


(Homo sapiens (Human))
BDBM50164273
PNG
(CHEMBL3800441)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)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)NC(=O)[C@@H](N)CC(O)=O
Show InChI InChI=1/C175H269N53O45S8/c1-88(2)65-112-142(243)195-79-133(234)197-114(68-94-35-16-13-17-36-94)150(251)204-108(52-63-274-10)148(249)199-106(43-28-58-191-173(184)185)143(244)198-104(41-22-26-56-178)146(247)219-125-83-278-281-86-128-164(265)217-122(80-229)159(260)202-107(44-29-59-192-174(186)187)149(250)226-139(92(9)230)170(271)216-117(71-97-78-190-87-196-97)152(253)200-102(39-20-24-54-176)145(246)211-116(70-96-77-194-101-38-19-18-37-99(96)101)151(252)221-124(160(261)203-103(40-21-25-55-177)144(245)210-115(69-95-48-50-98(231)51-49-95)158(259)225-137(90(5)6)168(269)207-111(140(183)241)67-93-33-14-12-15-34-93)82-277-280-85-127(220-147(248)105(42-23-27-57-179)201-155(256)120(75-135(237)238)213-153(254)118(73-131(181)232)212-156(257)121(76-136(239)240)215-167(268)130-47-32-62-228(130)172(273)110(53-64-275-11)206-162(125)263)165(266)222-126(84-279-276-81-123(163(264)208-112)218-141(242)100(180)72-134(235)236)161(262)205-109(45-30-60-193-175(188)189)171(272)227-61-31-46-129(227)166(267)214-119(74-132(182)233)154(255)209-113(66-89(3)4)157(258)224-138(91(7)8)169(270)223-128/h12-19,33-38,48-51,77-78,87-92,100,102-130,137-139,194,229-231H,20-32,39-47,52-76,79-86,176-180H2,1-11H3,(H2,181,232)(H2,182,233)(H2,183,241)(H,190,196)(H,195,243)(H,197,234)(H,198,244)(H,199,249)(H,200,253)(H,201,256)(H,202,260)(H,203,261)(H,204,251)(H,205,262)(H,206,263)(H,207,269)(H,208,264)(H,209,255)(H,210,245)(H,211,246)(H,212,257)(H,213,254)(H,214,267)(H,215,268)(H,216,271)(H,217,265)(H,218,242)(H,219,247)(H,220,248)(H,221,252)(H,222,266)(H,223,270)(H,224,258)(H,225,259)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t92-,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+,129+,130+,137+,138+,139+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 90n/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
Voltage-gated sodium channel subunit alpha Nav1.4 (Nav1.4)


(Homo sapiens (Human))
BDBM50164273
PNG
(CHEMBL3800441)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)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)NC(=O)[C@@H](N)CC(O)=O
Show InChI InChI=1/C175H269N53O45S8/c1-88(2)65-112-142(243)195-79-133(234)197-114(68-94-35-16-13-17-36-94)150(251)204-108(52-63-274-10)148(249)199-106(43-28-58-191-173(184)185)143(244)198-104(41-22-26-56-178)146(247)219-125-83-278-281-86-128-164(265)217-122(80-229)159(260)202-107(44-29-59-192-174(186)187)149(250)226-139(92(9)230)170(271)216-117(71-97-78-190-87-196-97)152(253)200-102(39-20-24-54-176)145(246)211-116(70-96-77-194-101-38-19-18-37-99(96)101)151(252)221-124(160(261)203-103(40-21-25-55-177)144(245)210-115(69-95-48-50-98(231)51-49-95)158(259)225-137(90(5)6)168(269)207-111(140(183)241)67-93-33-14-12-15-34-93)82-277-280-85-127(220-147(248)105(42-23-27-57-179)201-155(256)120(75-135(237)238)213-153(254)118(73-131(181)232)212-156(257)121(76-136(239)240)215-167(268)130-47-32-62-228(130)172(273)110(53-64-275-11)206-162(125)263)165(266)222-126(84-279-276-81-123(163(264)208-112)218-141(242)100(180)72-134(235)236)161(262)205-109(45-30-60-193-175(188)189)171(272)227-61-31-46-129(227)166(267)214-119(74-132(182)233)154(255)209-113(66-89(3)4)157(258)224-138(91(7)8)169(270)223-128/h12-19,33-38,48-51,77-78,87-92,100,102-130,137-139,194,229-231H,20-32,39-47,52-76,79-86,176-180H2,1-11H3,(H2,181,232)(H2,182,233)(H2,183,241)(H,190,196)(H,195,243)(H,197,234)(H,198,244)(H,199,249)(H,200,253)(H,201,256)(H,202,260)(H,203,261)(H,204,251)(H,205,262)(H,206,263)(H,207,269)(H,208,264)(H,209,255)(H,210,245)(H,211,246)(H,212,257)(H,213,254)(H,214,267)(H,215,268)(H,216,271)(H,217,265)(H,218,242)(H,219,247)(H,220,248)(H,221,252)(H,222,266)(H,223,270)(H,224,258)(H,225,259)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t92-,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+,129+,130+,137+,138+,139+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.10E+3n/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))
BDBM50164273
PNG
(CHEMBL3800441)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O)C(C)C)[C@@H](C)O)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)NC(=O)[C@@H](N)CC(O)=O
Show InChI InChI=1/C175H269N53O45S8/c1-88(2)65-112-142(243)195-79-133(234)197-114(68-94-35-16-13-17-36-94)150(251)204-108(52-63-274-10)148(249)199-106(43-28-58-191-173(184)185)143(244)198-104(41-22-26-56-178)146(247)219-125-83-278-281-86-128-164(265)217-122(80-229)159(260)202-107(44-29-59-192-174(186)187)149(250)226-139(92(9)230)170(271)216-117(71-97-78-190-87-196-97)152(253)200-102(39-20-24-54-176)145(246)211-116(70-96-77-194-101-38-19-18-37-99(96)101)151(252)221-124(160(261)203-103(40-21-25-55-177)144(245)210-115(69-95-48-50-98(231)51-49-95)158(259)225-137(90(5)6)168(269)207-111(140(183)241)67-93-33-14-12-15-34-93)82-277-280-85-127(220-147(248)105(42-23-27-57-179)201-155(256)120(75-135(237)238)213-153(254)118(73-131(181)232)212-156(257)121(76-136(239)240)215-167(268)130-47-32-62-228(130)172(273)110(53-64-275-11)206-162(125)263)165(266)222-126(84-279-276-81-123(163(264)208-112)218-141(242)100(180)72-134(235)236)161(262)205-109(45-30-60-193-175(188)189)171(272)227-61-31-46-129(227)166(267)214-119(74-132(182)233)154(255)209-113(66-89(3)4)157(258)224-138(91(7)8)169(270)223-128/h12-19,33-38,48-51,77-78,87-92,100,102-130,137-139,194,229-231H,20-32,39-47,52-76,79-86,176-180H2,1-11H3,(H2,181,232)(H2,182,233)(H2,183,241)(H,190,196)(H,195,243)(H,197,234)(H,198,244)(H,199,249)(H,200,253)(H,201,256)(H,202,260)(H,203,261)(H,204,251)(H,205,262)(H,206,263)(H,207,269)(H,208,264)(H,209,255)(H,210,245)(H,211,246)(H,212,257)(H,213,254)(H,214,267)(H,215,268)(H,216,271)(H,217,265)(H,218,242)(H,219,247)(H,220,248)(H,221,252)(H,222,266)(H,223,270)(H,224,258)(H,225,259)(H,226,250)(H,235,236)(H,237,238)(H,239,240)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t92-,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+,129+,130+,137+,138+,139+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.40E+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