General
Preferred name
NITROBENZYLMERCAPTOPURINE RIBONUCLEOSIDE
Synonyms
[3H]nitrobenzylmercaptopurine ribonucleoside ()
P&D ID
PD048957
Tags
drug candidate
Drug indication
Discovery agent
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION NBMPR is a equilibrative nucleoside transporter 1 (ENT1) inhibitor. Alternative isomeric structures are reported including the (2R,3S,4R,5R) form that has PubChem CID 65407. NBMPR is chemically distinct from and crystallisation and mutagenesis studies show that these two inhibitors utilise different binding mechanisms at ENT1 . The crystal structure of ENT1 in complex with NBMPR is deposited in the Protein Data Bank under accession code 6OB6 .. (GtoPdb)
Compound Sets
6
Concise Guide to Pharmacology 2017/18
4512
4511
Concise Guide to Pharmacology 2019/20
4512
4511
Concise Guide to Pharmacology 2021/22
4512
4511
Concise Guide to Pharmacology 2023/24
4512
4511
DrugMAP
DM5TDFQ
Guide to Pharmacology
4512
4511
External IDs
8
Properties
(calculated by RDKit )
Molecular Weight
435.08
Hydrogen Bond Acceptors
12
Hydrogen Bond Donors
4
Rotatable Bonds
6
Ring Count
4
Aromatic Ring Count
3
cLogP
0.1
TPSA
176.89
Fraction CSP3
0.35
Chiral centers
4.0
Largest ring
6.0
QED
0.3
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Source data