PDB Entry (3ijj)

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Visualizer: MichelaNGLo

PDB ID: 3ijj Resolution: 1.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20534506 DOI: 10.1073/pnas.1002716107
Protein
Protein Name: Macrophage migration inhibitory factor
Protein Class: ISOMERASE
Uniprot ID/ACC: P14174 (MIF_HUMAN) Organism: Homo sapiens
Gene Symbol: MIF Gene ID: 4282
Pocket Descriptors
Volume: 364.096 Depth: 18.2121
Hydrophobicity: 0.784314 Drug Score: 0.444021
Pocket Similarity: Calculate
Ligand
Ligand Name:   (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
HET ID:   AVR PubChem:   45490005
DrugBank:   - ChEMBL:   CHEMBL1231102
Canonical SMILES:   C[C@H](C(=O)c1c(nn2c1cccc2)C(C)C)N
Standard InChI:   InChI=1S/C13H17N3O/c1-8(2)12-11(13(17)9(3)14)10-6-4-5-7-16(10)15-12/h4-9H,14H2,1-3H3/t9-/m1/s1
Molecular Formula:   C13H17N3O Mol. Weight:   231.29358 Heavy Atoms:   17
Charge:   0 Is Chiral:   True logP:   2.6879
HBD:   1 HBA:   4 TPSA:   60.39
#Bonds:   19 #Rotatable Bonds:   3 Shape Complexity:   0.3846154
Stereocomplexity:   0.07692308 Ligand Type:   Small Molecule
Binding Affinity
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