Reaction Details Report a problem with these data
Target
Albumin
Ligand
BDBM50399329
Substrate
n/a
Meas. Tech.
ChEMBL_877317 (CHEMBL2188999)
Kd
24±n/a nM
Citation
 Angelini, A; Morales-Sanfrutos, J; Diderich, P; Chen, S; Heinis, C Bicyclization and tethering to albumin yields long-acting peptide antagonists. J Med Chem 55:10187-97 (2012) [PubMed]  Article 
Target
Name:
Albumin
Synonyms:
ALBU_MOUSE | Alb | Alb-1 | Alb1 | Serum albumin
Type:
PROTEIN
Mol. Mass.:
68686.28
Organism:
Mus musculus
Description:
ChEMBL_877317
Residue:
608
Sequence:
MKWVTFLLLLFVSGSAFSRGVFRREAHKSEIAHRYNDLGEQHFKGLVLIAFSQYLQKCSYDEHAKLVQEVTDFAKTCVADESAANCDKSLHTLFGDKLCAIPNLRENYGELADCCTKQEPERNECFLQHKDDNPSLPPFERPEAEAMCTSFKENPTTFMGHYLHEVARRHPYFYAPELLYYAEQYNEILTQCCAEADKESCLTPKLDGVKEKALVSSVRQRMKCSSMQKFGERAFKAWAVARLSQTFPNADFAEITKLATDLTKVNKECCHGDLLECADDRAELAKYMCENQATISSKLQTCCDKPLLKKAHCLSEVEHDTMPADLPAIAADFVEDQEVCKNYAEAKDVFLGTFLYEYSRRHPDYSVSLLLRLAKKYEATLEKCCAEANPPACYGTVLAEFQPLVEEPKNLVKTNCDLYEKLGEYGFQNAILVRYTQKAPQVSTPTLVEAARNLGRVGTKCCTLPEDQRLPCVEDYLSAILNRVCLLHEKTPVSEHVTKCCSGSLVERRPCFSALTVDETYVPKEFKAETFTFHSDICTLPEKEKQIKKQTALAELVKHKPKATAEQLKTVMDDFAQFLDTCCKAADKDTCFSTEGPNLVTRCKDALA
  
Inhibitor
Name:
BDBM50399329
Synonyms:
CHEMBL2180871
Type:
Small organic molecule
Emp. Form.:
C109H167N31O30S2
Mol. Mass.:
2455.812
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N[C@@H](CCCCN)C(=O)NCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O |r,wU:16.23,4.4,53.52,62.62,69.68,107.113,82.82,74.125,125.128,133.136,156.161,wD:8.12,2.2,44.43,61.60,114.117,96.98,147.152,164.169,25.24,(24.08,-16.61,;23.75,-18.12,;24.91,-19.14,;26.37,-18.67,;24.58,-20.65,;23.12,-21.12,;21.98,-20.09,;22.29,-18.58,;20.51,-20.57,;20.19,-22.07,;21.33,-23.1,;21.01,-24.61,;22.8,-22.63,;19.37,-19.53,;17.9,-20.01,;17.59,-21.51,;16.76,-18.98,;17.08,-17.48,;18.54,-16.99,;18.87,-15.49,;20.33,-15.02,;20.65,-13.52,;19.5,-12.48,;22.12,-13.04,;15.29,-19.46,;14.15,-18.43,;14.47,-16.92,;15.92,-16.44,;16.24,-14.94,;15.1,-13.91,;15.41,-12.41,;12.69,-18.9,;12.37,-20.41,;11.54,-17.88,;10.08,-18.36,;8.93,-17.33,;7.47,-17.81,;6.32,-16.79,;4.86,-17.26,;3.77,-16.17,;2.68,-15.08,;25.72,-21.68,;25.4,-23.18,;27.19,-21.2,;28.33,-22.23,;28.01,-23.73,;29.16,-24.77,;28.84,-26.27,;27.37,-26.74,;29.98,-27.31,;29.8,-21.75,;30.12,-20.25,;30.93,-22.79,;32.4,-22.31,;32.72,-20.81,;34.19,-20.34,;35.33,-21.36,;34.51,-18.83,;33.55,-23.34,;33.22,-24.84,;35.01,-22.87,;36.15,-23.9,;35.83,-25.41,;36.98,-26.43,;34.37,-25.88,;34.05,-27.38,;37.61,-23.42,;37.94,-21.92,;38.76,-24.45,;40.22,-23.98,;40.55,-22.47,;39.4,-21.44,;41.24,-11.03,;42.57,-11.81,;43.91,-11.04,;45.25,-11.83,;45.23,-13.36,;43.89,-14.12,;46.56,-14.14,;46.55,-15.67,;47.88,-16.46,;49.22,-15.69,;47.87,-18,;46.44,-18.56,;45.23,-17.6,;45.29,-16.07,;43.86,-15.53,;42.9,-16.73,;41.36,-16.83,;40.66,-18.2,;41.52,-19.49,;43.06,-19.39,;43.75,-18.01,;49.07,-18.95,;48.85,-20.47,;47.42,-21.04,;50.06,-21.43,;51.48,-20.87,;51.71,-19.34,;53.14,-18.78,;53.37,-17.26,;54.8,-16.7,;56,-17.65,;55.03,-15.17,;49.82,-22.96,;48.5,-23.73,;48.5,-25.26,;47.17,-22.96,;47.01,-21.42,;45.5,-21.11,;44.74,-22.44,;45.76,-23.58,;45.45,-25.09,;46.59,-26.12,;43.98,-25.57,;43.66,-27.06,;44.8,-28.1,;44.48,-29.6,;46.26,-27.63,;42.83,-24.53,;41.36,-25.01,;41.05,-26.51,;43.92,-9.5,;45.26,-8.74,;42.59,-8.73,;42.61,-7.19,;41.28,-6.41,;39.93,-7.17,;38.61,-6.4,;39.93,-8.72,;43.94,-6.42,;43.95,-4.89,;45.27,-7.21,;46.61,-6.44,;46.62,-4.9,;47.95,-4.15,;49.35,-4.77,;50.39,-3.64,;49.63,-2.3,;50.12,-.85,;49.09,.31,;47.58,-.02,;47.09,-1.46,;48.12,-2.62,;47.93,-7.22,;47.93,-8.76,;49.27,-6.45,;50.6,-7.24,;50.59,-8.78,;51.91,-9.55,;51.91,-11.09,;53.24,-11.87,;50.57,-11.86,;51.94,-6.47,;51.94,-4.93,;53.27,-7.26,;54.6,-6.49,;54.61,-4.95,;55.95,-4.19,;57.28,-4.97,;55.96,-2.66,;55.93,-7.27,;55.92,-8.81,;57.27,-6.5,;58.6,-7.28,;58.59,-8.83,;59.91,-9.59,;59.91,-11.14,;61.25,-8.84,;59.93,-6.52,;61.26,-7.3,;59.94,-4.98,)|
Structure:
Search PDB for entries with ligand similarity: