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BDBM50077810 CHEMBL3416930

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](Cc3ccc(cc3)-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=BBSAEKOKKBAQRH-RAEWPMIESA-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 = 50077810   
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))		BDBM50077810
PNG
(CHEMBL3416930)
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](Cc3ccc(cc3)-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/C182H275N53O45S7/c1-13-96(10)145-179(280)235-67-34-49-136(235)174(275)221-127(80-142(246)247)163(264)218-124(77-137(188)239)160(261)219-126(79-141(244)245)162(263)208-112(44-25-29-62-186)154(255)225-132-88-285-283-86-130(167(268)210-110(42-23-27-60-184)151(252)216-121(73-100-52-56-105(238)57-53-100)165(266)231-143(94(6)7)175(276)213-117(147(190)248)71-98-35-16-14-17-36-98)227-158(259)122(74-103-81-201-108-40-21-20-39-106(103)108)217-152(253)109(41-22-26-59-183)207-159(260)123(75-104-82-197-91-203-104)222-177(278)146(97(11)237)233-156(257)114(46-31-64-199-181(193)194)209-166(267)128(84-236)223-170(271)133-89-286-287-90-134(172(273)232-145)226-153(254)111(43-24-28-61-185)205-150(251)113(45-30-63-198-180(191)192)206-155(256)115(58-68-281-12)211-157(258)120(72-99-50-54-102(55-51-99)101-37-18-15-19-38-101)204-139(241)83-202-149(250)118(69-92(2)3)214-169(270)129(224-148(249)107(187)76-140(242)243)85-282-284-87-131(228-171(132)272)168(269)212-116(47-32-65-200-182(195)196)178(279)234-66-33-48-135(234)173(274)220-125(78-138(189)240)161(262)215-119(70-93(4)5)164(265)230-144(95(8)9)176(277)229-133/h14-21,35-40,50-57,81-82,91-97,107,109-136,143-146,201,236-238H,13,22-34,41-49,58-80,83-90,183-187H2,1-12H3,(H2,188,239)(H2,189,240)(H2,190,248)(H,197,203)(H,202,250)(H,204,241)(H,205,251)(H,206,256)(H,207,260)(H,208,263)(H,209,267)(H,210,268)(H,211,258)(H,212,269)(H,213,276)(H,214,270)(H,215,262)(H,216,252)(H,217,253)(H,218,264)(H,219,261)(H,220,274)(H,221,275)(H,222,278)(H,223,271)(H,224,249)(H,225,255)(H,226,254)(H,227,259)(H,228,272)(H,229,277)(H,230,265)(H,231,266)(H,232,273)(H,233,257)(H,242,243)(H,244,245)(H,246,247)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t96-,97+,107-,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-,143-,144-,145-,146-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 2.10E+3n/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))		BDBM50077810
PNG
(CHEMBL3416930)
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](Cc3ccc(cc3)-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/C182H275N53O45S7/c1-13-96(10)145-179(280)235-67-34-49-136(235)174(275)221-127(80-142(246)247)163(264)218-124(77-137(188)239)160(261)219-126(79-141(244)245)162(263)208-112(44-25-29-62-186)154(255)225-132-88-285-283-86-130(167(268)210-110(42-23-27-60-184)151(252)216-121(73-100-52-56-105(238)57-53-100)165(266)231-143(94(6)7)175(276)213-117(147(190)248)71-98-35-16-14-17-36-98)227-158(259)122(74-103-81-201-108-40-21-20-39-106(103)108)217-152(253)109(41-22-26-59-183)207-159(260)123(75-104-82-197-91-203-104)222-177(278)146(97(11)237)233-156(257)114(46-31-64-199-181(193)194)209-166(267)128(84-236)223-170(271)133-89-286-287-90-134(172(273)232-145)226-153(254)111(43-24-28-61-185)205-150(251)113(45-30-63-198-180(191)192)206-155(256)115(58-68-281-12)211-157(258)120(72-99-50-54-102(55-51-99)101-37-18-15-19-38-101)204-139(241)83-202-149(250)118(69-92(2)3)214-169(270)129(224-148(249)107(187)76-140(242)243)85-282-284-87-131(228-171(132)272)168(269)212-116(47-32-65-200-182(195)196)178(279)234-66-33-48-135(234)173(274)220-125(78-138(189)240)161(262)215-119(70-93(4)5)164(265)230-144(95(8)9)176(277)229-133/h14-21,35-40,50-57,81-82,91-97,107,109-136,143-146,201,236-238H,13,22-34,41-49,58-80,83-90,183-187H2,1-12H3,(H2,188,239)(H2,189,240)(H2,190,248)(H,197,203)(H,202,250)(H,204,241)(H,205,251)(H,206,256)(H,207,260)(H,208,263)(H,209,267)(H,210,268)(H,211,258)(H,212,269)(H,213,276)(H,214,270)(H,215,262)(H,216,252)(H,217,253)(H,218,264)(H,219,261)(H,220,274)(H,221,275)(H,222,278)(H,223,271)(H,224,249)(H,225,255)(H,226,254)(H,227,259)(H,228,272)(H,229,277)(H,230,265)(H,231,266)(H,232,273)(H,233,257)(H,242,243)(H,244,245)(H,246,247)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t96-,97+,107-,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-,143-,144-,145-,146-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 86n/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))		BDBM50077810
PNG
(CHEMBL3416930)
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](Cc3ccc(cc3)-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/C182H275N53O45S7/c1-13-96(10)145-179(280)235-67-34-49-136(235)174(275)221-127(80-142(246)247)163(264)218-124(77-137(188)239)160(261)219-126(79-141(244)245)162(263)208-112(44-25-29-62-186)154(255)225-132-88-285-283-86-130(167(268)210-110(42-23-27-60-184)151(252)216-121(73-100-52-56-105(238)57-53-100)165(266)231-143(94(6)7)175(276)213-117(147(190)248)71-98-35-16-14-17-36-98)227-158(259)122(74-103-81-201-108-40-21-20-39-106(103)108)217-152(253)109(41-22-26-59-183)207-159(260)123(75-104-82-197-91-203-104)222-177(278)146(97(11)237)233-156(257)114(46-31-64-199-181(193)194)209-166(267)128(84-236)223-170(271)133-89-286-287-90-134(172(273)232-145)226-153(254)111(43-24-28-61-185)205-150(251)113(45-30-63-198-180(191)192)206-155(256)115(58-68-281-12)211-157(258)120(72-99-50-54-102(55-51-99)101-37-18-15-19-38-101)204-139(241)83-202-149(250)118(69-92(2)3)214-169(270)129(224-148(249)107(187)76-140(242)243)85-282-284-87-131(228-171(132)272)168(269)212-116(47-32-65-200-182(195)196)178(279)234-66-33-48-135(234)173(274)220-125(78-138(189)240)161(262)215-119(70-93(4)5)164(265)230-144(95(8)9)176(277)229-133/h14-21,35-40,50-57,81-82,91-97,107,109-136,143-146,201,236-238H,13,22-34,41-49,58-80,83-90,183-187H2,1-12H3,(H2,188,239)(H2,189,240)(H2,190,248)(H,197,203)(H,202,250)(H,204,241)(H,205,251)(H,206,256)(H,207,260)(H,208,263)(H,209,267)(H,210,268)(H,211,258)(H,212,269)(H,213,276)(H,214,270)(H,215,262)(H,216,252)(H,217,253)(H,218,264)(H,219,261)(H,220,274)(H,221,275)(H,222,278)(H,223,271)(H,224,249)(H,225,255)(H,226,254)(H,227,259)(H,228,272)(H,229,277)(H,230,265)(H,231,266)(H,232,273)(H,233,257)(H,242,243)(H,244,245)(H,246,247)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t96-,97+,107-,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-,143-,144-,145-,146-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 100n/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