SEQ2FUN

BioLiP

PDB CCD ID: A1L66
Number of entries in BioLiP: 8
Chemical formula: C60 H65 F N12 O7 S
InChI: InChI=1S/C60H65FN12O7S/c1-31(2)54(59(77)72-26-41(75)20-50(72)58(76)65-49(28-74)37-11-13-38(14-12-37)56-33(4)63-30-81-56)73-27-48(69-70-73)36-7-5-34(6-8-36)29-79-55-52(51-32(3)46(61)22-47-45(51)24-64-68-47)43(35-9-10-35)21-44-53(55)66-60(80-42-15-17-78-18-16-42)67-57(44)71-25-39-19-40(71)23-62-39/h5-8,11-14,21-22,24,27,30-31,35,39-42,49-50,54,62,74-75H,9-10,15-20,23,25-26,28-29H2,1-4H3,(H,64,68)(H,65,76)/t39-,40-,41+,49-,50-,54-/m0/s1
InChIKey: XXWMEQMGQNHRAF-WFJRNIGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc2c(c1c3c(cc4c(c3OCc5ccc(cc5)c6cn(nn6)C(C(C)C)C(=O)N7CC(CC7C(=O)NC(CO)c8ccc(cc8)c9c(ncs9)C)O)nc(nc4N1CC3CC1CN3)OC1CCOCC1)C1CC1)cn[nH]2)F
CACTVS 3.385CC(C)[C@H](n1cc(nn1)c2ccc(COc3c4nc(OC5CCOCC5)nc(N6C[C@@H]7C[C@H]6CN7)c4cc(C8CC8)c3c9c(C)c(F)cc%10[nH]ncc9%10)cc2)C(=O)N%11C[C@H](O)C[C@H]%11C(=O)N[C@@H](CO)c%12ccc(cc%12)c%13scnc%13C
CACTVS 3.385CC(C)[CH](n1cc(nn1)c2ccc(COc3c4nc(OC5CCOCC5)nc(N6C[CH]7C[CH]6CN7)c4cc(C8CC8)c3c9c(C)c(F)cc%10[nH]ncc9%10)cc2)C(=O)N%11C[CH](O)C[CH]%11C(=O)N[CH](CO)c%12ccc(cc%12)c%13scnc%13C
OpenEye OEToolkits 2.0.7Cc1c(cc2c(c1c3c(cc4c(c3OCc5ccc(cc5)c6cn(nn6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8)c9c(ncs9)C)O)nc(nc4N1C[C@@H]3C[C@H]1CN3)OC1CCOCC1)C1CC1)cn[nH]2)F
Name:ASP3082;
(2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[[6-cyclopropyl-4-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{H}-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1~{R})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide;
KRAS G12D inhibitor 17;
Setidegrasib
DrugBank: DB21670
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).