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BDBM50164363 CHEMBL3798194

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](CCC(O)=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=KHLQJXGZQIJIOQ-LTPCNQCVNA-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 = 50164363   
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
Voltage-gated sodium channel subunit alpha Nav1.4 (Nav1.4)


(Homo sapiens (Human))
BDBM50164363
PNG
(CHEMBL3798194)
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](CCC(O)=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@@H](Cc4ccccc4)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=1/C177H272N52O46S7/c1-13-93(10)140-174(275)229-65-34-49-131(229)169(270)215-122(77-137(241)242)158(259)213-120(75-132(183)233)156(257)214-121(76-136(239)240)157(258)202-107(44-25-29-60-181)149(250)219-127-85-280-278-83-125(162(263)204-105(42-23-27-58-179)146(247)211-117(71-97-50-52-100(232)53-51-97)160(261)225-138(91(6)7)170(271)208-113(142(184)243)69-95-35-16-14-17-36-95)221-154(255)118(72-98-78-195-103-40-21-20-39-101(98)103)212-147(248)104(41-22-26-57-178)201-155(256)119(73-99-79-191-88-197-99)216-172(273)141(94(11)231)227-152(253)109(46-31-62-193-176(187)188)203-161(262)123(81-230)217-165(266)128-86-281-282-87-129(167(268)226-140)220-148(249)106(43-24-28-59-180)199-145(246)108(45-30-61-192-175(185)186)200-151(252)111(56-66-276-12)205-153(254)116(70-96-37-18-15-19-38-96)198-133(234)80-196-144(245)114(67-89(2)3)209-164(265)124(218-143(244)102(182)74-135(237)238)82-277-279-84-126(222-166(127)267)163(264)207-112(47-32-63-194-177(189)190)173(274)228-64-33-48-130(228)168(269)206-110(54-55-134(235)236)150(251)210-115(68-90(4)5)159(260)224-139(92(8)9)171(272)223-128/h14-21,35-40,50-53,78-79,88-94,102,104-131,138-141,195,230-232H,13,22-34,41-49,54-77,80-87,178-182H2,1-12H3,(H2,183,233)(H2,184,243)(H,191,197)(H,196,245)(H,198,234)(H,199,246)(H,200,252)(H,201,256)(H,202,258)(H,203,262)(H,204,263)(H,205,254)(H,206,269)(H,207,264)(H,208,271)(H,209,265)(H,210,251)(H,211,247)(H,212,248)(H,213,259)(H,214,257)(H,215,270)(H,216,273)(H,217,266)(H,218,244)(H,219,250)(H,220,249)(H,221,255)(H,222,267)(H,223,272)(H,224,260)(H,225,261)(H,226,268)(H,227,253)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t93-,94+,102-,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-,131-,138-,139-,140-,141-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+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))
BDBM50164363
PNG
(CHEMBL3798194)
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](CCC(O)=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@@H](Cc4ccccc4)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=1/C177H272N52O46S7/c1-13-93(10)140-174(275)229-65-34-49-131(229)169(270)215-122(77-137(241)242)158(259)213-120(75-132(183)233)156(257)214-121(76-136(239)240)157(258)202-107(44-25-29-60-181)149(250)219-127-85-280-278-83-125(162(263)204-105(42-23-27-58-179)146(247)211-117(71-97-50-52-100(232)53-51-97)160(261)225-138(91(6)7)170(271)208-113(142(184)243)69-95-35-16-14-17-36-95)221-154(255)118(72-98-78-195-103-40-21-20-39-101(98)103)212-147(248)104(41-22-26-57-178)201-155(256)119(73-99-79-191-88-197-99)216-172(273)141(94(11)231)227-152(253)109(46-31-62-193-176(187)188)203-161(262)123(81-230)217-165(266)128-86-281-282-87-129(167(268)226-140)220-148(249)106(43-24-28-59-180)199-145(246)108(45-30-61-192-175(185)186)200-151(252)111(56-66-276-12)205-153(254)116(70-96-37-18-15-19-38-96)198-133(234)80-196-144(245)114(67-89(2)3)209-164(265)124(218-143(244)102(182)74-135(237)238)82-277-279-84-126(222-166(127)267)163(264)207-112(47-32-63-194-177(189)190)173(274)228-64-33-48-130(228)168(269)206-110(54-55-134(235)236)150(251)210-115(68-90(4)5)159(260)224-139(92(8)9)171(272)223-128/h14-21,35-40,50-53,78-79,88-94,102,104-131,138-141,195,230-232H,13,22-34,41-49,54-77,80-87,178-182H2,1-12H3,(H2,183,233)(H2,184,243)(H,191,197)(H,196,245)(H,198,234)(H,199,246)(H,200,252)(H,201,256)(H,202,258)(H,203,262)(H,204,263)(H,205,254)(H,206,269)(H,207,264)(H,208,271)(H,209,265)(H,210,251)(H,211,247)(H,212,248)(H,213,259)(H,214,257)(H,215,270)(H,216,273)(H,217,266)(H,218,244)(H,219,250)(H,220,249)(H,221,255)(H,222,267)(H,223,272)(H,224,260)(H,225,261)(H,226,268)(H,227,253)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t93-,94+,102-,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-,131-,138-,139-,140-,141-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+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
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164363
PNG
(CHEMBL3798194)
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](CCC(O)=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@@H](Cc4ccccc4)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=1/C177H272N52O46S7/c1-13-93(10)140-174(275)229-65-34-49-131(229)169(270)215-122(77-137(241)242)158(259)213-120(75-132(183)233)156(257)214-121(76-136(239)240)157(258)202-107(44-25-29-60-181)149(250)219-127-85-280-278-83-125(162(263)204-105(42-23-27-58-179)146(247)211-117(71-97-50-52-100(232)53-51-97)160(261)225-138(91(6)7)170(271)208-113(142(184)243)69-95-35-16-14-17-36-95)221-154(255)118(72-98-78-195-103-40-21-20-39-101(98)103)212-147(248)104(41-22-26-57-178)201-155(256)119(73-99-79-191-88-197-99)216-172(273)141(94(11)231)227-152(253)109(46-31-62-193-176(187)188)203-161(262)123(81-230)217-165(266)128-86-281-282-87-129(167(268)226-140)220-148(249)106(43-24-28-59-180)199-145(246)108(45-30-61-192-175(185)186)200-151(252)111(56-66-276-12)205-153(254)116(70-96-37-18-15-19-38-96)198-133(234)80-196-144(245)114(67-89(2)3)209-164(265)124(218-143(244)102(182)74-135(237)238)82-277-279-84-126(222-166(127)267)163(264)207-112(47-32-63-194-177(189)190)173(274)228-64-33-48-130(228)168(269)206-110(54-55-134(235)236)150(251)210-115(68-90(4)5)159(260)224-139(92(8)9)171(272)223-128/h14-21,35-40,50-53,78-79,88-94,102,104-131,138-141,195,230-232H,13,22-34,41-49,54-77,80-87,178-182H2,1-12H3,(H2,183,233)(H2,184,243)(H,191,197)(H,196,245)(H,198,234)(H,199,246)(H,200,252)(H,201,256)(H,202,258)(H,203,262)(H,204,263)(H,205,254)(H,206,269)(H,207,264)(H,208,271)(H,209,265)(H,210,251)(H,211,247)(H,212,248)(H,213,259)(H,214,257)(H,215,270)(H,216,273)(H,217,266)(H,218,244)(H,219,250)(H,220,249)(H,221,255)(H,222,267)(H,223,272)(H,224,260)(H,225,261)(H,226,268)(H,227,253)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t93-,94+,102-,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-,131-,138-,139-,140-,141-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+3n/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