EcoDrugPlus


Synonyms	2-Phenylbenzylamine
Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

2-Phenylbenzylamine

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	YHXKXVFQHWJYOD-UHFFFAOYSA-N
Smiles	NCc1ccccc1c2ccccc2
InChI	InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2

InChI Key

YHXKXVFQHWJYOD-UHFFFAOYSA-N

Smiles

NCc1ccccc1c2ccccc2

InChI

InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2

Property Name	Value
Molecular Formula	C13H13N
Molecular Weight	183.25
AlogP	2.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.02
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H13N

Molecular Weight

183.25

AlogP

2.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.02

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

14.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily	-	30000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily

30000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	30000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

30000

Resources	Reference
ChEMBL	CHEMBL257036
PDB	B2Y
PubChem	263366
SureChEMBL	SCHEMBL469051

Resources

Reference

ChEMBL

PDB

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

BIPHENYL-2-YLMETHANAMINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References