Reaction Details Report a problem with these data
Target
Albumin
Ligand
BDBM50598265
Substrate
n/a
Meas. Tech.
ChEMBL_2226676 (CHEMBL5140189)
Kd
118±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:
BDBM50598265
Synonyms:
CHEMBL5172861
Type:
Small organic molecule
Emp. Form.:
C131H178N22O41S2
Mol. Mass.:
2781.068
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)N[C@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(N)=O |r,wU:22.21,35.35,47.48,154.161,166.174,175.183,103.108,wD:26.26,94.99,134.140,143.148,147.152,190.200,186.194,115.121,(-16.8,16.19,;-16.8,14.65,;-15.47,13.88,;-15.47,12.34,;-14.13,11.57,;-14.13,10.03,;-12.8,9.26,;-12.8,7.72,;-11.46,6.95,;-11.46,5.41,;-10.13,4.64,;-10.13,3.1,;-8.8,2.33,;-8.8,.79,;-7.46,.02,;-7.46,-1.52,;-6.13,-2.29,;-8.8,-2.29,;-8.8,-3.83,;-10.13,-4.6,;-10.13,-6.14,;-8.8,-6.91,;-8.8,-8.45,;-10.13,-9.22,;-11.46,-8.45,;-11.46,-6.91,;-12.8,-9.22,;-12.8,-10.76,;-11.46,-11.53,;-11.46,-13.07,;-10.13,-13.84,;-12.8,-13.84,;-14.13,-8.45,;-15.47,-9.22,;-15.47,-10.76,;-16.8,-8.45,;-16.8,-6.91,;-15.47,-6.14,;-14.13,-6.92,;-12.8,-6.14,;-12.8,-4.61,;-11.47,-3.84,;-14.13,-3.84,;-15.47,-4.6,;-18.13,-9.22,;-19.47,-8.45,;-19.47,-6.91,;-20.8,-9.22,;-22.13,-8.45,;-22.13,-6.91,;-23.47,-6.14,;-23.47,-4.6,;-24.8,-6.91,;-20.8,-10.76,;-22.13,-11.53,;-22.13,-13.07,;-23.47,-10.76,;-24.8,-11.53,;-26.13,-10.76,;-27.47,-11.53,;-28.8,-10.76,;-30.13,-11.53,;-31.47,-10.76,;-32.8,-11.53,;-34.14,-10.76,;-35.47,-11.53,;-34.14,-9.22,;-35.47,-8.45,;-35.47,-6.92,;-34.13,-6.15,;-32.81,-6.91,;-32.81,-8.45,;-31.32,-6.51,;-30.23,-7.6,;-30.92,-5.02,;-34.13,-4.61,;-35.47,-3.84,;-36.79,-4.6,;-38.13,-3.83,;-38.13,-2.3,;-39.46,-1.54,;-36.8,-1.53,;-35.47,-2.3,;-34.13,-1.53,;-32.79,-2.3,;-31.48,-1.52,;-30.14,-2.28,;-28.81,-1.51,;-30.14,-3.81,;-31.45,-4.6,;-32.79,-3.83,;-7.46,-9.22,;-7.46,-10.76,;-6.13,-8.45,;-4.8,-9.22,;-4.8,-10.76,;-3.46,-11.53,;-3.46,-13.07,;-2.13,-13.84,;-4.8,-13.84,;-3.46,-8.45,;-3.46,-6.91,;-2.13,-9.22,;-.8,-8.45,;-.8,-6.91,;.54,-6.14,;1.88,-6.92,;3.2,-6.14,;3.2,-4.61,;4.54,-3.84,;1.87,-3.84,;.54,-4.6,;.54,-9.22,;.54,-10.76,;1.87,-8.45,;3.21,-9.22,;3.21,-10.76,;4.54,-11.53,;4.54,-13.07,;5.87,-13.84,;3.21,-13.84,;4.54,-8.45,;4.54,-6.91,;5.87,-9.22,;7.21,-8.45,;8.54,-9.22,;9.87,-8.45,;11.21,-9.22,;12.54,-8.45,;14.09,-9.32,;15.43,-8.55,;16.76,-9.32,;16.76,-10.86,;18.09,-8.55,;19.43,-9.32,;19.43,-10.86,;20.77,-11.64,;20.77,-13.18,;22.1,-13.94,;22.1,-15.49,;25.3,-13.5,;26.08,-12.17,;27.62,-12.17,;28.39,-13.52,;29.93,-13.52,;30.71,-12.19,;32.25,-12.19,;29.95,-10.87,;28.44,-11.19,;27.67,-9.85,;28.71,-8.71,;30.11,-9.32,;31.45,-8.55,;32.78,-9.32,;31.45,-7.01,;32.78,-6.24,;34.12,-7.01,;35.45,-6.24,;36.78,-7,;36.78,-8.55,;38.13,-9.32,;35.45,-9.32,;34.12,-8.55,;30.11,-6.24,;30.11,-4.7,;31.45,-3.93,;28.78,-3.93,;28.78,-2.39,;30.11,-1.61,;30.11,-.07,;31.45,.7,;28.78,.7,;27.44,-4.7,;26.11,-3.93,;26.11,-2.39,;24.77,-4.7,;23.43,-3.93,;23.43,-2.39,;22.1,-1.61,;22.1,-.07,;20.77,.7,;20.77,2.24,;19.43,-.07,;24.77,-6.24,;23.43,-7.01,;22.1,-6.24,;23.43,-8.55,;22.1,-9.32,;20.77,-8.55,;20.77,-7.01,;24.77,-9.32,;24.77,-10.86,;26.11,-8.55,;27.61,-14.85,;26.06,-14.85,;28.37,-16.19,)|
Structure:
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