Reaction Details Report a problem with these data
Target
Albumin
Ligand
BDBM50598287
Substrate
n/a
Meas. Tech.
ChEMBL_2226676 (CHEMBL5140189)
Kd
168±n/a nM
Citation
 Gonschorek, P; Zorzi, A; Maric, T; Le Jeune, M; Schüttel, M; Montagnon, M; Gómez-Ojea, R; Vollmar, DP; Whitfield, C; Reymond, L; Carle, V; Verma, H; Schilling, O; Hovnanian, A; Heinis, C Phage Display Selected Cyclic Peptide Inhibitors of Kallikrein-Related Peptidases 5 and 7 and Their  J Med Chem 65:9735-9749 (2022) [PubMed] 
Target
Name:
Albumin
Synonyms:
ALB | ALBU_HUMAN | Serum albumin
Type:
PROTEIN
Mol. Mass.:
69362.94
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1509401
Residue:
609
Sequence:
MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALGL
  
Inhibitor
Name:
BDBM50598287
Synonyms:
CHEMBL5183937
Type:
Small organic molecule
Emp. Form.:
C140H195N23O42S2
Mol. Mass.:
2936.305
SMILES:
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCOCCOCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(N)=O |r,wU:35.35,22.21,103.108,154.161,165.172,170.177,178.185,190.198,47.48,201.210,wD:137.144,150.156,141.148,115.121,94.99,26.26,(-13.96,15.01,;-13.96,13.47,;-12.63,12.7,;-12.63,11.16,;-11.29,10.39,;-11.29,8.85,;-9.96,8.08,;-9.96,6.54,;-8.62,5.77,;-8.62,4.23,;-7.29,3.46,;-7.29,1.92,;-5.96,1.15,;-5.96,-.38,;-4.62,-1.15,;-4.62,-2.69,;-3.29,-3.46,;-5.96,-3.46,;-5.96,-5,;-7.29,-5.77,;-7.29,-7.31,;-5.96,-8.08,;-5.96,-9.62,;-7.29,-10.39,;-8.62,-9.62,;-8.62,-8.08,;-9.96,-10.39,;-9.96,-11.93,;-8.62,-12.7,;-8.62,-14.24,;-7.29,-15.01,;-9.96,-15.01,;-11.29,-9.62,;-12.63,-10.39,;-12.63,-11.93,;-13.96,-9.62,;-13.96,-8.08,;-12.63,-7.31,;-12.63,-5.77,;-11.29,-5.01,;-9.96,-5.78,;-8.63,-5.01,;-9.96,-7.31,;-11.29,-8.09,;-15.29,-10.39,;-16.63,-9.62,;-16.63,-8.08,;-17.96,-10.39,;-19.29,-9.62,;-19.29,-8.08,;-20.63,-7.31,;-20.63,-5.77,;-21.96,-8.08,;-17.96,-11.93,;-19.29,-12.7,;-19.29,-14.24,;-20.63,-11.93,;-21.96,-12.7,;-23.29,-11.93,;-24.63,-12.7,;-25.96,-11.93,;-27.3,-12.7,;-28.63,-11.93,;-29.96,-12.7,;-31.3,-11.93,;-32.63,-12.7,;-31.3,-10.39,;-32.63,-9.62,;-32.63,-8.09,;-31.3,-7.32,;-29.97,-8.08,;-29.97,-9.62,;-28.48,-7.68,;-27.39,-8.77,;-28.08,-6.2,;-31.3,-5.78,;-32.63,-5.01,;-33.96,-5.77,;-35.29,-5,;-35.29,-3.48,;-36.62,-2.71,;-33.96,-2.7,;-32.63,-3.47,;-31.29,-2.7,;-29.96,-3.47,;-28.64,-2.69,;-27.3,-3.45,;-25.97,-2.68,;-27.3,-4.99,;-28.61,-5.77,;-29.96,-5.01,;-4.62,-10.39,;-4.62,-11.93,;-3.29,-9.62,;-1.96,-10.39,;-1.96,-11.93,;-.62,-12.7,;-.62,-14.24,;.71,-15.01,;-1.96,-15.01,;-.62,-9.62,;-.62,-8.08,;.71,-10.39,;2.04,-9.62,;2.04,-8.08,;3.38,-7.31,;3.38,-5.77,;4.71,-5.01,;6.04,-5.78,;7.38,-5.01,;6.04,-7.31,;4.72,-8.09,;3.38,-10.39,;3.38,-11.93,;4.71,-9.62,;6.05,-10.39,;6.05,-11.93,;7.38,-12.7,;7.38,-14.24,;8.71,-15.01,;6.05,-15.01,;7.38,-9.62,;7.38,-8.08,;8.71,-10.39,;10.05,-9.62,;11.38,-10.39,;12.71,-9.62,;14.05,-10.39,;15.38,-9.62,;16.93,-10.49,;18.27,-9.72,;19.6,-10.49,;19.6,-12.04,;20.71,-10.07,;21.18,-11.54,;22.72,-11.54,;23.2,-10.07,;21.95,-9.17,;21.95,-7.63,;20.62,-6.86,;23.29,-6.86,;23.29,-5.32,;24.62,-4.55,;25.95,-5.32,;25.95,-6.86,;27.29,-7.63,;27.29,-9.17,;28.62,-6.86,;28.62,-5.32,;29.95,-4.55,;29.95,-3.01,;28.62,-2.24,;28.62,-.7,;27.29,.07,;30.11,.08,;31.6,.48,;32,1.96,;33.49,2.36,;33.89,3.85,;35.37,4.25,;35.77,5.74,;36.46,3.16,;29.95,1.61,;28.62,2.38,;27.29,1.61,;28.62,3.92,;29.95,4.69,;27.29,4.69,;25.95,3.92,;25.95,2.38,;24.62,4.69,;24.62,6.23,;25.95,7,;25.95,8.54,;27.29,6.23,;23.29,3.92,;23.29,2.38,;24.62,1.61,;21.95,1.61,;20.62,2.38,;20.62,3.92,;21.96,4.69,;21.96,6.23,;20.62,7,;20.62,8.54,;19.29,6.23,;19.29,4.69,;21.95,.07,;20.62,-.7,;19.28,.07,;20.62,-2.24,;19.28,-3.01,;17.95,-2.24,;17.95,-.7,;16.62,-3.01,;21.95,-3.01,;21.95,-4.55,;20.62,-5.32,;31.29,-2.24,;31.29,-.7,;32.62,-3.01,;33.95,-2.24,;33.95,-.7,;35.29,.07,;35.29,-3.01,;36.62,-2.24,;35.29,-4.55,)|
Structure:
Search PDB for entries with ligand similarity: