LigandBoxID:PDB_08Y

NAME:08Y;bromoergocryptine;bromocriptine
SMILES: CC(CC4C(N3CCCC3C7(OC(C(N74)=O)(NC(C1CN(C6Cc5c(nc2cccc(c52)C6=C1)[Br])C)=O)C(C)C)O)=O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

PDB_LIGAND
08Y(PDBeCHEM) 08Y(ChemComp)

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C32H41N5O5Br 655.614 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 7 -3.9140 -11.4059
LOGS LOGP    
-7.0727 4.4021    

Links to the same SMILES compounds

LIGANDBOX C06856 D00780 D03165
CHEMBL CHEMBL1200503 CHEMBL1255752 CHEMBL1347943 CHEMBL1406446 CHEMBL1476170
CHEMBL1512050 CHEMBL1587386 CHEMBL1617204 CHEMBL1619865 CHEMBL1622947 CHEMBL1625141
CHEMBL1704964 CHEMBL493
ZINC ZINC03978035 ZINC03978036 ZINC03978037 ZINC03978038 ZINC03995608
ZINC53683151 ZINC71928213
PUBCHEM 13187201 15940189 16219016 16219017 16757642
16757643 16758822 18609907 21868303 23619768 2443
24867280 24867476 31100 31101 44656349 4681393
5284352 5284353 52943737 53298539 5351251 5351252
54592359 54592363 5702014 5702015 57414060 6321219
6604060 6604061 9811539 9831953 9831954 9854170
9876111 9939860 9939861 9941191


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