Caffeine

2D/3D Structure
General
Identifier MM00040
SMILES Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N
MW [Da] 194.194
LogP -1.03

Value is obtained from the RDkit software.

Links

PubChem

2519

DrugBank

DB00201

ChEBI

27732

PDB

CFF

ChEMBL

CHEMBL113

No data

Hide empty columns

No data

Target

Target protein

Uniprot ID

Link to Uniprot databse

Type

Type of interaction (non-)inhibitor | (non-)substrate

pKm

Negative logarithm of Michaelis constant

pEC50

Negative logarithm of effective concentration

pKi

Negative logarithm of inhibition constant

pIC50

Negative logarithm of inhibition concentration

Primary
reference

Original source

Secondary
reference

Source of input into databse if different from original

Note

ABCC2 Q92887 Inhibitor

6.88

PUBCHEM
ABCC2 Q92887 Non-inhibitor

3.88

ChEMBL
ABCC3 O15438 Non-inhibitor

3.88

ChEMBL
ABCC4 O15439 Non-inhibitor

3.88

ChEMBL

No data

Methods Membranes
CCM15
DMPC
SC mix
DOPC
CERNS
EggPC
DPPC
POPC
GENER
BBB
SC_ML
CACO
GIT-0
PSKIN
PL-A
CHCl3
DOPC_DOPE_CHOL
SM_CHOL
TOL
SC
EYE-Cornea
EYE-Sclera
EYE-Conjunctiva
EYE-Stroma
EYE-Endothelium
n-HEX
LEC
BML
JEJ
SL
Caco2/MDCK
POPC:POPE (1:1)
POPE
MDCK
CALU3
HBMEC
DLPC
DOPS
DLPE
DPhPC
1-octanol
CCM18
DMPC
SC mix
DOPC
CERNS
EggPC
DPPC
POPC
GENER
BBB
SC_ML
CACO
GIT-0
PSKIN
PL-A
CHCl3
DOPC_DOPE_CHOL
SM_CHOL
TOL
SC
EYE-Cornea
EYE-Sclera
EYE-Conjunctiva
EYE-Stroma
EYE-Endothelium
n-HEX
LEC
BML
JEJ
SL
Caco2/MDCK
POPC:POPE (1:1)
POPE
MDCK
CALU3
HBMEC
DLPC
DOPS
DLPE
DPhPC
1-octanol