Log in
Browse
Membranes
Methods
Transporters
Sets
Search
Statistics
Lab
Documentation

4a6

2D Structure
3D Structure
Source:
General
Identifier MM17577
SMILES Cc1ccc(C(C)C)cc1
InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N
MW [Da] 134.22

Automatically obtained from RDkit software.
LogP 3.12

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Ethylbenzene
Similarity: 0.6495
Similarity to Ethylbenzene
Tanimoto metric 0.6495
Cosine metric 0.8059
Dice metric 0.7875
MW:
106.17
PI:
6
Total passive interactions
4a6
 1
Ethylbenzene
 6
LogP:
2.25
AI:
0
Total active interactions
4a6
 1
Ethylbenzene
 0
MM454702
Similarity: 0.5891
Similarity to MM454702
Tanimoto metric 0.5891
Cosine metric 0.7425
Dice metric 0.7415
MW:
134.18
PI:
2
Total passive interactions
4a6
 1
MM454702
 2
LogP:
2.06
AI:
0
Total active interactions
4a6
 1
MM454702
 0
MM454612
Similarity: 0.5814
Similarity to MM454612
Tanimoto metric 0.5814
Cosine metric 0.7362
Dice metric 0.7353
MW:
138.19
PI:
2
Total passive interactions
4a6
 1
MM454612
 2
LogP:
2.72
AI:
0
Total active interactions
4a6
 1
MM454612
 0
+31 more

No data

Methods

Computed
QSAR

No data

Hide empty columns:
Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
ABCB1
Non-inhibitor
4.6

Zhang L, Schaner ME, Giacomini KM.: Functional characterization of an organic cation transporter (hOCT1) in a transiently transfected human cell line (HeLa). J Pharmacol Exp Ther, Volume 286 (1), 1998

Zhang L, Schaner ME, Giacomini KM.: Functional characterization of an organic cation transporter (hOCT1) in a transiently transfected human cell line (HeLa). J Pharmacol Exp Ther, Volume 286 (1), 1998

Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015

Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015