LigandBoxID:PDB_DIF

NAME:DIF;2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID;DICLOFENAC
SMILES: OC(Cc2ccccc2Nc1c(cccc1[Cl])[Cl])=O

2D 3D

SDF file MOL2 file

Compound ID of the source

PDB_LIGAND
DIF(PDBeCHEM) DIF(ChemComp)

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C14H10NO2Cl2 295.145 -1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 0 2.2479 -4.3788
LOGS LOGP    
-3.8423 3.5362    

Links to the same SMILES compounds

LIGANDBOX C01690 D00903 D00904 D07816 D07817
D07818 HTS1610-00115534 HTS1610-00116619 KSH2016-01663819 KSH2016-01875459 KSH2016-02174578
CHEMBL CHEMBL1034 CHEMBL119824 CHEMBL1200804 CHEMBL1201180 CHEMBL139
CHEMBL1628310 CHEMBL423586
ZINC ZINC00001281
PUBCHEM 10122369 10252926 10661763 114753 115087
11616613 11649490 11999658 12853026 12853029 12853030
12877529 13022699 154924 15963785 15963786 15963787
15963789 15963790 15963791 15963792 15963793 15963794
16122919 16655028 17790500 18377895 19799333 20516358
21181999 21288022 21753365 22559771 22726193 23276265
23277045 23277180 23657872 23658472 23667642 23669818
23675075 23680222 23681231 23689092 23700928 24825730
24848473 25142144 25191030 25229679 25230592 25230655
3032 3033 42599365 44188219 44188316 44188487
44208803 44231128 44347073 44539701 44819437 46174077
46219410 49849379 49849380 49871702 5018304 53257304
53348199 54733157 57977378 9549309 9797796 9807505
9807506 9818469 9849250 9862177 9865763 9888185
9893032 9908124 9915746 9927638


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