FAIRMol

Z169788636

Pose ID 3952 Compound 2452 Pose 566

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T06
T. brucei DHFR T. brucei
Ligand Z169788636
PDB8RHT↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
18.6 kcal/mol
Protein clashes
4
Internal clashes
10
Native overlap
contact recall 0.62, Jaccard 0.57, H-bond role recall 0.00
Burial
95%
Hydrophobic fit
87%
Reason: 10 internal clashes
4 protein-contact clashes 10 intramolecular clashes
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.485
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.432
ADMET + ECO + DL
ADMETscore (GDS)
0.400
absorption · distr. · metab.
DLscore
0.455
drug-likeness
P(SAFE)
0.07
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.891 kcal/mol/HA) ✓ Good fit quality (FQ -8.10) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Moderate strain (18.6 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (10)
Score
-22.277
kcal/mol
LE
-0.891
kcal/mol/HA
Fit Quality
-8.10
FQ (Leeson)
HAC
25
heavy atoms
MW
333
Da
LogP
3.07
cLogP
Final rank
0.8256
rank score
Inter norm
-0.988
normalised
Contacts
15
H-bonds 2
Strain ΔE
18.6 kcal/mol
SASA buried
95%
Lipo contact
87% BSA apolar/total
SASA unbound
611 Ų
Apolar buried
505 Ų

Interaction summary

HBA 2 HY 8 PI 3 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name8RHTContacts21
PoseOpen native poseHB0
IFP residues
ALA34 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 SER89 THR184 THR86 TRP49 TYR166 TYR57 VAL32 VAL33
Current overlap13Native recall0.62
Jaccard0.57RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

223 residues
Protein targetT06Atoms3452
Residues223Chains1
Residue summaryARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
566 0.8255986124158005 -0.988288 -22.2773 2 15 13 0.62 0.00 - no Current
598 2.9336132304705513 -0.930114 -22.0493 2 11 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -22.277kcal/mol
Ligand efficiency (LE) -0.8911kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.101
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 333.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.07
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -16.32kcal/mol
Minimised FF energy -34.92kcal/mol

SASA & burial

✓ computed
SASA (unbound) 611.5Ų
Total solvent-accessible surface area of free ligand
BSA total 578.1Ų
Buried surface area upon binding
BSA apolar 505.1Ų
Hydrophobic contacts buried
BSA polar 73.0Ų
Polar contacts buried
Fraction buried 94.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1758.5Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 587.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)