UCSF

ZINC66074619

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 33 No

Popular Name: N4-[4-(4-aminoanilino)phenyl]-6-[(4-bromo-2-thienyl)methoxy]-5-nitro-pyrimidine-2,4-diamine N4-[4-(4-aminoanilino)phenyl]-6-…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.51 9.2 -10.03 6 10 0 157 528.392 8 ↓
Lo Low (pH 4.5-6) 5.51 9.07 -50.8 7 10 1 159 529.4 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGMT-1-E 6-O-methylguanine-DNA Methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGMT_HUMAN P16455 6-O-methylguanine-DNA Methyltransferase, Human 4700 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
DNA Damage Reversal

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.