Ligand

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Ligand Name:   [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
HET ID:   UWN PubChem:   57339144
DrugBank:   - ChEMBL:   CHEMBL2426364
Canonical SMILES:   O=C(c1ccc(c(c1)Nc1ccccc1)C(=O)N1CCC(CC1)N1CCCC1)N1CCC(CC1)N1CCCC1
Standard InChI:   InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
Molecular Formula:   C32H43N5O2 Mol. Weight:   529.7161 Heavy Atoms:   39
Charge:   0 Is Chiral:   False logP:   4.6556
HBD:   1 HBA:   6 TPSA:   59.13
#Bonds:   44 #Rotatable Bonds:   8 Shape Complexity:   0.5625
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Lethal(3)malignant brain tumor-like protein 1 Q96JM7 (LMBL3_HUMAN) Homo sapiens 4FL6 Kd : 120.0 nM, Kd : 64.0 nM, IC50 : 24.0 nM, IC50 : 49.0 nM BindingDB SHOW
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 (LMBL1_HUMAN) Homo sapiens 3UWN
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