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2 similar compounds to monomer 50229871

Compile data set for download or QSAR
Wt: 2181.6
BDBM50229874
Wt: 2066.4
BDBM50229877

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50229874,50229877   
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))
BDBM50229874
PNG
(CHEMBL4074453)
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](Cc3c[nH]c4ccccc34)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=1/C95H149N35O19S3/c1-51(2)39-65-83(141)115-63(23-13-34-112-95(106)107)81(139)125-70(85(143)118-62(22-12-33-111-94(104)105)80(138)123-68(90(148)149)42-54-44-114-59-19-8-6-16-56(54)59)46-151-37-28-75(133)128-48-127-49-129(50-128)76(134)29-38-152-47-71(86(144)117-60(20-10-31-109-92(100)101)78(136)119-64(82(140)120-65)25-26-73(97)131)126-88(146)72-24-14-35-130(72)89(147)67(40-52(3)4)122-79(137)61(21-11-32-110-93(102)103)116-84(142)66(41-53-43-113-58-18-7-5-15-55(53)58)121-87(145)69(45-150-36-27-74(127)132)124-77(135)57(96)17-9-30-108-91(98)99/h5-8,15-16,18-19,43-44,51-52,57,60-72,113-114H,9-14,17,20-42,45-50,96H2,1-4H3,(H2,97,131)(H,115,141)(H,116,142)(H,117,144)(H,118,143)(H,119,136)(H,120,140)(H,121,145)(H,122,137)(H,123,138)(H,124,135)(H,125,139)(H,126,146)(H,148,149)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
12n/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
BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM50229877
PNG
(CHEMBL4103630)
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](C)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=1/C87H144N34O19S3/c1-46(2)36-58-76(133)108-56(20-12-31-104-87(98)99)74(131)116-62(78(135)110-55(19-11-30-103-86(96)97)73(130)114-60(82(139)140)38-49-39-105-52-16-7-6-14-50(49)52)41-142-34-25-67(124)119-43-118-44-120(45-119)68(125)26-35-143-42-63(79(136)109-54(18-10-29-102-85(94)95)71(128)111-57(75(132)112-58)22-23-65(89)122)117-80(137)64-21-13-32-121(64)81(138)59(37-47(3)4)113-72(129)53(17-9-28-101-84(92)93)107-69(126)48(5)106-77(134)61(40-141-33-24-66(118)123)115-70(127)51(88)15-8-27-100-83(90)91/h6-7,14,16,39,46-48,51,53-64,105H,8-13,15,17-38,40-45,88H2,1-5H3,(H2,89,122)(H,106,134)(H,107,126)(H,108,133)(H,109,136)(H,110,135)(H,111,128)(H,112,132)(H,113,129)(H,114,130)(H,115,127)(H,116,131)(H,117,137)(H,139,140)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)/t48-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
132n/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
BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair