Reaction Details
Report a problem with these data
Report a problem with these dataTarget
Indoleamine 2,3-dioxygenase 1
Ligand
BDBM50571879
Substrate
n/a
Meas. Tech.
ChEMBL_2115940 (CHEMBL4824881)
IC50
2.3±n/a nM
Citation
Cherney, EC; Zhang, L; Guo, W; Huang, A; Williams, D; Seitz, S; Shan, W; Zhu, X; Gullo-Brown, J; Maley, D; Lin, TA; Hunt, JT; Huang, C; Yang, Z; D'Arienzo, CJ; Discenza, LN; Ranasinghe, A; Grubb, MF; Traeger, SC; Li, X; Johnston, KA; Kopcho, L; Fereshteh, M; Foster, KA; Stefanski, K; Delpy, D; Dhar, G; Anandam, A; Mahankali, S; Padmanabhan, S; Rajanna, P; Murali, V; Mariappan, TT; Pattasseri, S; Nimje, RY; Hong, Z; Kempson, J; Rampulla, R; Mathur, A; Gupta, A; Borzilleri, R; Vite, G; Balog, A Conformational-Analysis-Guided Discovery of 2,3-Disubstituted Pyridine IDO1 Inhibitors. ACS Med Chem Lett 12:1143-1150 (2021) [PubMed] Article More Info.:
Target
Name:
Indoleamine 2,3-dioxygenase 1
Synonyms:
I23O1_HUMAN | IDO | IDO-1 | IDO1 | INDO | Indoleamine 2,3-Dioxygenasae (IDO) | Indoleamine 2,3-dioxygenase | Indoleamine-pyrrole 2,3-dioxygenase
Type:
Enzyme
Mol. Mass.:
45330.80
Organism:
Homo sapiens (Human)
Description:
P14902
Residue:
403
Sequence:
MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG
Inhibitor
Name:
BDBM50571879
Synonyms:
CHEMBL4848094
Type:
Small organic molecule
Emp. Form.:
C23H29F2N3O3
Mol. Mass.:
433.4915
SMILES:
[H][C@]1(CC[C@@H](CC1)c1ccnc(OC)c1C(F)F)[C@@H](CC)NC(=O)c1ccc(OC)nc1 |r,wU:4.7,18.20,wD:1.0,(34.27,-3.48,;34.68,-4.96,;33.36,-4.19,;32.03,-4.96,;32.03,-6.5,;33.36,-7.27,;34.68,-6.5,;30.7,-7.28,;29.36,-6.51,;28.03,-7.28,;28.03,-8.82,;29.37,-9.58,;29.38,-11.12,;28.06,-11.89,;30.7,-8.81,;32.03,-9.57,;33.36,-8.8,;32.04,-11.11,;36.02,-4.2,;36.03,-2.66,;37.36,-1.9,;37.35,-4.97,;37.35,-6.51,;36.01,-7.28,;38.68,-7.29,;40.01,-6.52,;41.34,-7.29,;41.34,-8.84,;42.68,-9.61,;42.68,-11.14,;40,-9.6,;38.67,-8.83,)|
Structure:
