Details of the Drug

General Information of Drug (ID: DMWFGY4)

Drug Name

PMID18800762C51

Synonyms

bisphosphonate, 51; GTPL3186; BDBM25304

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

263.08

Logarithm of the Partition Coefficient (xlogp)

-5.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C3H11N3O7P2
IUPAC Name: [2-(diaminomethylideneamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
Canonical SMILES: C(C(O)(P(=O)(O)O)P(=O)(O)O)N=C(N)N
InChI: InChI=1S/C3H11N3O7P2/c4-2(5)6-1-3(7,14(8,9)10)15(11,12)13/h7H,1H2,(H4,4,5,6)(H2,8,9,10)(H2,11,12,13)
InChIKey: ZZHOMRYFXNLXOZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Geranyltranstransferase (FDPS)	TTIKWV4	FPPS_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Geranyltranstransferase (FDPS)	DTT	FDPS	7.06E-03	-0.73	-2.57

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation. J Med Chem. 2008 Sep 25;51(18):5594-607.