Reaction Details  Report a problem with these data
Target
Kallikrein-1
Ligand
BDBM349975
Substrate
n/a
Meas. Tech.
ChEBML_1681814
Ki
>10000±n/a nM
Citation
 Pinto, DJP; Orwat, MJ; Smith, LM; Quan, ML; Lam, PYS; Rossi, KA; Apedo, A; Bozarth, JM; Wu, Y; Zheng, JJ; Xin, B; Toussaint, N; Stetsko, P; Gudmundsson, O; Maxwell, B; Crain, EJ; Wong, PC; Lou, Z; Harper, TW; Chacko, SA; Myers, JE; Sheriff, S; Zhang, H; Hou, X; Mathur, A; Seiffert, DA; Wexler, RR; Luettgen, JM; Ewing, WR Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J Med Chem 60:9703-9723 (2017) [PubMed]  Article
Target
Name:
Kallikrein-1
Synonyms:
KLK1 | KLK1_HUMAN | Kallikrein 1 | Kallikrein-1 | Kidney/pancreas/salivary gland kallikrein | Tissue kallikrein
Type:
Enzyme
Mol. Mass.:
28874.69
Organism:
Homo sapiens (Human)
Description:
P06870
Residue:
262
Sequence:
MWFLVLCLALSLGGTGAAPPIQSRIVGGWECEQHSQPWQAALYHFSTFQCGGILVHRQWVLTAAHCISDNYQLWLGRHNLFDDENTAQFVHVSESFPHPGFNMSLLENHTRQADEDYSHDLMLLRLTEPADTITDAVKVVELPTEEPEVGSTCLASGWGSIEPENFSFPDDLQCVDLKILPNDECKKAHVQKVTDFMLCVGHLEGGKDTCVGDSGGPLMCDGVLQGVTSWGYVPCGTPNKPSVAVRVLSYVKWIEDTIAENS
  
Inhibitor
Name:
BDBM349975
Synonyms:
(S,E)-4-(2-(3-(3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl)acryloyl)-5-(4-methyl-2-oxopiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamido)benzoic acid, TFA salt | US10208021, Example 184
Type:
Small organic molecule
Emp. Form.:
C32H28ClFN8O5
Mol. Mass.:
659.067
SMILES:
CN1CCN(C(=O)C1)c1cccc2[C@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O |r|
Structure:
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