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Ligand

NameCHEMBL247455
Molecular formulaC30H41F3N6O4
IUPAC nameN-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
Molecular weight606.691
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP3.9
SynonymsBDBM50219850
SCHEMBL5119619
(S)-1-(2-((2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)carbamoyl)-4-(trifluoromethyl)phenyl)-3-isopropylurea
Inchi KeyAWJUKDQERXTXHY-DEOSSOPVSA-N
Inchi IDInChI=1S/C30H41F3N6O4/c1-17(2)36-28(43)38-23-11-10-21(30(31,32)33)13-22(23)26(41)35-16-25(40)37-24(27(42)39-29(5,6)7)15-34-14-20-9-8-18(3)12-19(20)4/h8-13,17,24,34H,14-16H2,1-7H3,(H,35,41)(H,37,40)(H,39,42)(H2,36,38,43)/t24-/m0/s1
PubChem CID44442590
ChEMBLCHEMBL247455
IUPHARN/A
BindingDB50219850
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
16104C-C chemokine receptor type 1P32246CCR1Homo sapiens (Human)355
16103C-C chemokine receptor type 2P41597CCR2Homo sapiens (Human)374
16105C-C chemokine receptor type 3P51677CCR3Homo sapiens (Human)355

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