Reaction Details Report a problem with these data
Target
Aquaporin-1
Ligand
BDBM50089038
Substrate
n/a
Meas. Tech.
Stopped-flow Assay
IC50
2.7e+3± 6e+2 nM
Citation
 Patil, RV; Xu, S; van Hoek, AN; Rusinko, A; Feng, Z; May, J; Hellberg, M; Sharif, NA; Wax, MB; Irigoyen, M; Carr, G; Brittain, T; Brown, P; Colbert, D; Kumari, S; Varadaraj, K; Mitra, AK Rapid Identification of Novel Inhibitors of the Human Aquaporin-1 Water Channel. Chem Biol Drug Des 87:794-805 (2016) [PubMed]  Article 
Target
Name:
Aquaporin-1
Synonyms:
AQP1 | AQP1_HUMAN | Aquaporin-1 (AQP1) | CHIP28
Type:
Protein
Mol. Mass.:
28528.18
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
269
Sequence:
MASEFKKKLFWRAVVAEFLATTLFVFISIGSALGFKYPVGNNQTAVQDNVKVSLAFGLSIATLAQSVGHISGAHLNPAVTLGLLLSCQISIFRALMYIIAQCVGAIVATAILSGITSSLTGNSLGRNDLADGVNSGQGLGIEIIGTLQLVLCVLATTDRRRRDLGGSAPLAIGLSVALGHLLAIDYTGCGINPARSFGSAVITHNFSNHWIFWVGPFIGGALAVLIYDFILAPRSSDLTDRVKVWTSGQVEEYDLDADDINSRVEMKPK
  
Inhibitor
Name:
BDBM50089038
Synonyms:
CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)-4-{[(4-aminoquinazolin-2-yl)amino]methyl}cyclohexyl]methyl}naphthalene-1-sulfonamide (Compound 1) | Naphthalene-1-sulfonic acid {4-[(4-amino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-amide
Type:
Small organic molecule
Emp. Form.:
C26H29N5O2S
Mol. Mass.:
475.606
SMILES:
Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 |wU:6.5,wD:9.9,(2.92,.42,;2.94,-1.13,;4.28,-1.89,;4.29,-3.44,;5.63,-4.22,;6.96,-3.45,;8.29,-4.21,;9.63,-3.44,;10.96,-4.22,;10.95,-5.76,;12.28,-6.54,;13.77,-6.13,;14.86,-7.21,;13.98,-8.47,;15.7,-5.91,;16.12,-8.05,;17.24,-7,;18.73,-7.45,;19.09,-8.94,;17.97,-9.99,;18.33,-11.48,;17.22,-12.56,;15.73,-12.11,;15.38,-10.62,;16.49,-9.56,;9.62,-6.51,;8.29,-5.75,;2.95,-4.23,;1.61,-3.45,;.26,-4.23,;-1.07,-3.46,;-1.07,-1.9,;.26,-1.13,;1.61,-1.9,)|
Structure:
Search PDB for entries with ligand similarity: