BindingDB logo
myBDB logout

2 similar compounds to monomer 50230040

Compile data set for download or QSAR
Wt: 2160.6
BDBM50230016
Wt: 2156.6
BDBM50230017

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50230016,50230017   
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
Coagulation factor XII


(Homo sapiens (Human))
BDBM50230017
PNG
(CHEMBL4084734)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C94H150N34O19S3/c1-52(2)42-65-83(140)114-62(24-14-37-111-94(105)106)80(137)123-69(85(142)116-61(23-13-36-110-93(103)104)79(136)121-67(89(146)147)44-55-45-112-58-20-9-8-18-56(55)58)47-149-40-31-74(131)126-49-125-50-127(51-126)75(132)32-41-150-48-70(86(143)115-59(21-11-34-108-91(99)100)77(134)117-64(82(139)119-65)28-29-72(96)129)124-87(144)71-25-15-38-128(71)88(145)66(43-53(3)4)120-78(135)60(22-12-35-109-92(101)102)113-81(138)63(27-26-54-16-6-5-7-17-54)118-84(141)68(46-148-39-30-73(125)130)122-76(133)57(95)19-10-33-107-90(97)98/h5-9,16-18,20,45,52-53,57,59-71,112H,10-15,19,21-44,46-51,95H2,1-4H3,(H2,96,129)(H,113,138)(H,114,140)(H,115,143)(H,116,142)(H,117,134)(H,118,141)(H,119,139)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
366n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne (EPFL)

Curated by ChEMBL


Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur...


J Med Chem 60: 1151-1158 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01548
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM50230016
PNG
(CHEMBL4060168)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C92H146N34O19S4/c1-51(2)41-63-80(137)111-60(23-13-35-109-92(103)104)78(135)121-67(82(139)114-59(22-12-34-108-91(101)102)77(134)119-65(87(144)145)43-53-44-110-56-19-8-7-17-54(53)56)46-148-39-29-72(129)124-48-123-49-125(50-124)73(130)30-40-149-47-68(83(140)113-57(20-10-32-106-89(97)98)75(132)115-61(79(136)117-63)25-26-70(94)127)122-85(142)69-24-14-36-126(69)86(143)62(27-37-146-3)116-76(133)58(21-11-33-107-90(99)100)112-81(138)64(42-52-15-5-4-6-16-52)118-84(141)66(45-147-38-28-71(123)128)120-74(131)55(93)18-9-31-105-88(95)96/h4-8,15-17,19,44,51,55,57-69,110H,9-14,18,20-43,45-50,93H2,1-3H3,(H2,94,127)(H,111,137)(H,112,138)(H,113,140)(H,114,139)(H,115,132)(H,116,133)(H,117,136)(H,118,141)(H,119,134)(H,120,131)(H,121,135)(H,122,142)(H,144,145)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109)/t55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
>3.00E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne (EPFL)

Curated by ChEMBL


Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur...


J Med Chem 60: 1151-1158 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01548
More data for this
Ligand-Target Pair