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BDBM50077803 CHEMBL3416933

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](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=ZRPWGKPPPKBYAL-NNNUVSCKSA-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 = 50077803   
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))		BDBM50077803
PNG
(CHEMBL3416933)
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](Cc3ccccc3)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/C180H277N53O45S6/c1-12-95(10)143-177(278)233-66-36-53-134(233)172(273)219-125(79-140(244)245)161(262)216-122(76-135(186)237)158(259)217-124(78-139(242)243)160(261)205-110(48-27-31-61-184)152(253)223-130-87-282-280-85-128(165(266)208-108(46-25-29-59-182)149(250)213-119(72-100-54-56-103(236)57-55-100)163(264)229-141(93(6)7)173(274)210-114(145(188)246)69-97-37-16-13-17-38-97)225-156(257)120(73-101-80-199-106-44-23-22-43-104(101)106)215-150(251)107(45-24-28-58-181)204-157(258)121(74-102-81-195-90-201-102)220-175(276)144(96(11)235)231-153(254)112(50-33-63-197-179(191)192)207-164(265)126(83-234)221-168(269)131-88-283-284-89-132(170(271)230-143)224-151(252)109(47-26-30-60-183)203-148(249)111(49-32-62-196-178(189)190)206-155(256)118(71-99-41-20-15-21-42-99)214-154(255)117(70-98-39-18-14-19-40-98)202-137(239)82-200-147(248)115(67-91(2)3)211-167(268)127(222-146(247)105(185)75-138(240)241)84-279-281-86-129(226-169(130)270)166(267)209-113(51-34-64-198-180(193)194)176(277)232-65-35-52-133(232)171(272)218-123(77-136(187)238)159(260)212-116(68-92(4)5)162(263)228-142(94(8)9)174(275)227-131/h13-14,16-19,22-23,37-40,43-44,54-57,80-81,90-96,99,105,107-134,141-144,199,234-236H,12,15,20-21,24-36,41-42,45-53,58-79,82-89,181-185H2,1-11H3,(H2,186,237)(H2,187,238)(H2,188,246)(H,195,201)(H,200,248)(H,202,239)(H,203,249)(H,204,258)(H,205,261)(H,206,256)(H,207,265)(H,208,266)(H,209,267)(H,210,274)(H,211,268)(H,212,260)(H,213,250)(H,214,255)(H,215,251)(H,216,262)(H,217,259)(H,218,272)(H,219,273)(H,220,276)(H,221,269)(H,222,247)(H,223,253)(H,224,252)(H,225,257)(H,226,270)(H,227,275)(H,228,263)(H,229,264)(H,230,271)(H,231,254)(H,240,241)(H,242,243)(H,244,245)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t95-,96+,105-,107-,108-,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-,141-,142-,143-,144-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 2.80E+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))		BDBM50077803
PNG
(CHEMBL3416933)
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](Cc3ccccc3)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/C180H277N53O45S6/c1-12-95(10)143-177(278)233-66-36-53-134(233)172(273)219-125(79-140(244)245)161(262)216-122(76-135(186)237)158(259)217-124(78-139(242)243)160(261)205-110(48-27-31-61-184)152(253)223-130-87-282-280-85-128(165(266)208-108(46-25-29-59-182)149(250)213-119(72-100-54-56-103(236)57-55-100)163(264)229-141(93(6)7)173(274)210-114(145(188)246)69-97-37-16-13-17-38-97)225-156(257)120(73-101-80-199-106-44-23-22-43-104(101)106)215-150(251)107(45-24-28-58-181)204-157(258)121(74-102-81-195-90-201-102)220-175(276)144(96(11)235)231-153(254)112(50-33-63-197-179(191)192)207-164(265)126(83-234)221-168(269)131-88-283-284-89-132(170(271)230-143)224-151(252)109(47-26-30-60-183)203-148(249)111(49-32-62-196-178(189)190)206-155(256)118(71-99-41-20-15-21-42-99)214-154(255)117(70-98-39-18-14-19-40-98)202-137(239)82-200-147(248)115(67-91(2)3)211-167(268)127(222-146(247)105(185)75-138(240)241)84-279-281-86-129(226-169(130)270)166(267)209-113(51-34-64-198-180(193)194)176(277)232-65-35-52-133(232)171(272)218-123(77-136(187)238)159(260)212-116(68-92(4)5)162(263)228-142(94(8)9)174(275)227-131/h13-14,16-19,22-23,37-40,43-44,54-57,80-81,90-96,99,105,107-134,141-144,199,234-236H,12,15,20-21,24-36,41-42,45-53,58-79,82-89,181-185H2,1-11H3,(H2,186,237)(H2,187,238)(H2,188,246)(H,195,201)(H,200,248)(H,202,239)(H,203,249)(H,204,258)(H,205,261)(H,206,256)(H,207,265)(H,208,266)(H,209,267)(H,210,274)(H,211,268)(H,212,260)(H,213,250)(H,214,255)(H,215,251)(H,216,262)(H,217,259)(H,218,272)(H,219,273)(H,220,276)(H,221,269)(H,222,247)(H,223,253)(H,224,252)(H,225,257)(H,226,270)(H,227,275)(H,228,263)(H,229,264)(H,230,271)(H,231,254)(H,240,241)(H,242,243)(H,244,245)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t95-,96+,105-,107-,108-,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-,141-,142-,143-,144-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 4n/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))		BDBM50077803
PNG
(CHEMBL3416933)
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](Cc3ccccc3)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/C180H277N53O45S6/c1-12-95(10)143-177(278)233-66-36-53-134(233)172(273)219-125(79-140(244)245)161(262)216-122(76-135(186)237)158(259)217-124(78-139(242)243)160(261)205-110(48-27-31-61-184)152(253)223-130-87-282-280-85-128(165(266)208-108(46-25-29-59-182)149(250)213-119(72-100-54-56-103(236)57-55-100)163(264)229-141(93(6)7)173(274)210-114(145(188)246)69-97-37-16-13-17-38-97)225-156(257)120(73-101-80-199-106-44-23-22-43-104(101)106)215-150(251)107(45-24-28-58-181)204-157(258)121(74-102-81-195-90-201-102)220-175(276)144(96(11)235)231-153(254)112(50-33-63-197-179(191)192)207-164(265)126(83-234)221-168(269)131-88-283-284-89-132(170(271)230-143)224-151(252)109(47-26-30-60-183)203-148(249)111(49-32-62-196-178(189)190)206-155(256)118(71-99-41-20-15-21-42-99)214-154(255)117(70-98-39-18-14-19-40-98)202-137(239)82-200-147(248)115(67-91(2)3)211-167(268)127(222-146(247)105(185)75-138(240)241)84-279-281-86-129(226-169(130)270)166(267)209-113(51-34-64-198-180(193)194)176(277)232-65-35-52-133(232)171(272)218-123(77-136(187)238)159(260)212-116(68-92(4)5)162(263)228-142(94(8)9)174(275)227-131/h13-14,16-19,22-23,37-40,43-44,54-57,80-81,90-96,99,105,107-134,141-144,199,234-236H,12,15,20-21,24-36,41-42,45-53,58-79,82-89,181-185H2,1-11H3,(H2,186,237)(H2,187,238)(H2,188,246)(H,195,201)(H,200,248)(H,202,239)(H,203,249)(H,204,258)(H,205,261)(H,206,256)(H,207,265)(H,208,266)(H,209,267)(H,210,274)(H,211,268)(H,212,260)(H,213,250)(H,214,255)(H,215,251)(H,216,262)(H,217,259)(H,218,272)(H,219,273)(H,220,276)(H,221,269)(H,222,247)(H,223,253)(H,224,252)(H,225,257)(H,226,270)(H,227,275)(H,228,263)(H,229,264)(H,230,271)(H,231,254)(H,240,241)(H,242,243)(H,244,245)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t95-,96+,105-,107-,108-,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-,141-,142-,143-,144-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 90n/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