Ligand

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Ligand Name:   [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
HET ID:   99N PubChem:   129009693
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=C(NCc1ccc(cc1)OCCN1CCOCC1)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)C
Standard InChI:   InChI=1S/C37H56N2O7S/c1-26(4-13-35(40)38-25-27-5-8-29(9-6-27)45-23-20-39-18-21-44-22-19-39)32-11-12-33-31-10-7-28-24-30(46-47(41,42)43)14-16-36(28,2)34(31)15-17-37(32,33)3/h5-9,26,30-34H,4,10-25H2,1-3H3,(H,38,40)(H,41,42,43)/t26-,30+,31+,32-,33+,34+,36+,37-/m1/s1
Molecular Formula:   C37H56N2O7S Mol. Weight:   672.91473 Heavy Atoms:   47
Charge:   0 Is Chiral:   True logP:   7.6067
HBD:   2 HBA:   9 TPSA:   122.78
#Bonds:   58 #Rotatable Bonds:   13 Shape Complexity:   0.7567568
Stereocomplexity:   0.21621622
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Nuclear receptor ROR-gamma P51449 (RORG_HUMAN) Homo sapiens 5NTK IC50 : 9.7 nM Binding MOAD SHOW