Reaction Details Report a problem with these data
Target
Albumin
Ligand
BDBM50598266
Substrate
n/a
Meas. Tech.
ChEMBL_2226676 (CHEMBL5140189)
Kd
119±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:
BDBM50598266
Synonyms:
CHEMBL5203652
Type:
Small organic molecule
Emp. Form.:
C143H199N27O45S2
Mol. Mass.:
3080.394
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)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O |r,wU:103.108,22.21,35.35,164.169,206.214,191.197,182.188,171.177,165.172,wD:138.143,115.121,47.48,26.26,94.99,146.152,155.160,(-10,15.01,;-10,13.47,;-8.67,12.71,;-8.67,11.17,;-7.34,10.39,;-7.34,8.85,;-6,8.09,;-6,6.54,;-4.67,5.77,;-4.67,4.23,;-3.33,3.46,;-3.33,1.92,;-2,1.15,;-2,-.38,;-.67,-1.15,;-.67,-2.69,;-2,-3.46,;.67,-3.46,;.67,-5,;2,-5.77,;2,-7.31,;3.33,-8.09,;3.33,-9.63,;2,-10.39,;.67,-9.63,;.67,-8.09,;-.67,-10.39,;-.67,-11.93,;.67,-12.71,;.67,-14.25,;2,-15.01,;-.67,-15.01,;-2,-9.63,;-3.33,-10.39,;-3.33,-11.93,;-4.67,-9.63,;-4.67,-8.09,;-6,-7.31,;-7.34,-8.08,;-8.66,-7.31,;-8.66,-5.77,;-10,-5.01,;-7.34,-5.01,;-6,-5.77,;-6,-10.39,;-7.34,-9.63,;-6.57,-8.29,;-8.67,-10.39,;-8.67,-11.93,;-7.34,-12.71,;-7.34,-14.25,;-6,-15.01,;-8.67,-15.01,;-10,-9.63,;-11.34,-10.39,;-11.34,-11.93,;-12.67,-9.63,;-14,-10.39,;-15.34,-9.63,;-16.67,-10.39,;-18.01,-9.63,;-19.34,-10.39,;-20.67,-9.63,;-22.01,-10.39,;-23.34,-9.63,;-24.68,-10.39,;-23.34,-8.09,;-24.67,-7.31,;-24.67,-5.78,;-23.34,-5.01,;-22.01,-5.77,;-22.01,-7.31,;-20.52,-5.37,;-19.43,-6.46,;-20.12,-3.89,;-23.34,-3.47,;-24.67,-2.7,;-26,-3.47,;-27.34,-2.69,;-27.34,-1.16,;-28.67,-.39,;-26.01,-.39,;-24.67,-1.16,;-23.34,-.39,;-22.01,-1.16,;-20.67,-.39,;-19.34,-1.16,;-18.01,-.39,;-19.34,-2.69,;-20.67,-3.47,;-22.01,-2.7,;4.67,-10.39,;4.67,-11.93,;6,-9.63,;7.33,-10.39,;7.33,-11.93,;8.67,-12.71,;8.67,-14.25,;10,-15.01,;7.33,-15.01,;8.67,-9.63,;8.67,-8.09,;10,-10.39,;11.34,-9.63,;11.34,-8.09,;12.67,-7.31,;12.67,-5.77,;14,-5.01,;15.33,-5.78,;16.67,-5.01,;15.33,-7.31,;14.01,-8.09,;12.67,-10.39,;12.67,-11.93,;14,-9.63,;15.34,-10.39,;15.34,-11.93,;16.67,-12.71,;16.67,-14.25,;15.34,-15.01,;18,-15.01,;16.67,-9.63,;18,-10.39,;16.67,-8.09,;18,-7.31,;19.34,-8.09,;20.67,-7.31,;22.01,-8.09,;23.34,-7.31,;24.67,-8.09,;26.01,-7.31,;26.01,-5.77,;27.34,-5,;24.67,-5,;24.67,-3.46,;23.34,-2.69,;23.34,-1.15,;22.01,-.38,;22.01,1.15,;20.67,1.92,;19.34,1.15,;19.34,-.38,;18,1.92,;16.67,1.15,;15.34,1.92,;15.34,3.46,;14,1.15,;14,-.38,;12.67,-1.15,;12.67,-2.69,;11.34,-3.46,;11.34,-5,;10,-2.69,;10,-1.15,;8.67,-.38,;7.33,-1.15,;7.33,-2.69,;6,-3.46,;4.67,-2.69,;6,-5,;4.67,-5.77,;6,-.38,;4.67,-1.15,;6,1.15,;4.67,1.92,;3.33,1.15,;3.33,-.38,;2,1.92,;4.67,3.46,;3.33,4.23,;6,4.23,;6,5.77,;4.67,6.54,;4.67,8.09,;3.33,8.85,;3.33,10.39,;2,11.17,;2,12.71,;.67,10.39,;7.33,6.54,;8.67,5.77,;7.33,8.09,;8.67,8.85,;8.67,10.39,;10,11.17,;10,12.71,;8.67,13.47,;11.34,13.47,;10,8.09,;10,6.54,;11.34,8.85,;12.67,8.09,;14,8.85,;14,10.39,;12.67,11.17,;12.67,12.7,;14.01,13.47,;14.01,15.01,;15.33,12.71,;15.33,11.17,;12.67,6.54,;11.34,5.77,;14,5.77,;15.41,6.4,;16.44,5.26,;15.67,3.92,;14.16,4.24,;12.78,3.42,;11.46,4.21,;12.78,1.88,;23.34,1.92,;23.34,3.46,;24.67,1.15,;26.01,1.92,;27.34,1.15,;28.67,1.92,;27.34,-.38,)|
Structure:
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