Reaction Details Report a problem with these data
Target
Aquaporin-1
Ligand
BDBM50354083
Substrate
n/a
Meas. Tech.
Stopped-flow Assay
IC50
3.9e+3± 4e+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:
BDBM50354083
Synonyms:
CHEMBL1836102 | N-{[(1r,4r)-4-{[(4-aminoquinazolin-2-yl)amino]methyl}cyclohexyl]methyl}naphthalene-2-sulfonamide (Compound 2)
Type:
Small organic molecule
Emp. Form.:
C26H29N5O2S
Mol. Mass.:
475.606
SMILES:
Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12 |r,wU:9.9,wD:6.5,(22.1,-1.37,;22.11,-2.91,;23.44,-3.67,;23.45,-5.22,;24.79,-5.98,;26.12,-5.21,;27.46,-5.97,;27.46,-7.51,;28.79,-8.28,;30.12,-7.51,;31.45,-8.29,;32.79,-7.52,;34.12,-8.29,;33.35,-9.62,;34.89,-9.63,;35.45,-7.52,;35.45,-5.99,;36.78,-5.22,;38.12,-5.99,;39.45,-5.22,;40.78,-5.99,;40.78,-7.53,;39.45,-8.3,;38.12,-7.53,;36.79,-8.3,;30.12,-5.97,;28.79,-5.2,;22.12,-5.99,;20.78,-5.22,;19.45,-6,;18.11,-5.23,;18.11,-3.69,;19.44,-2.92,;20.78,-3.68,)|
Structure:
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