FAIRMol

OSA_Lib_188

Pose ID 8992 Compound 4123 Pose 184

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
T14
T. brucei ODC (G418 binding site) T. brucei G418 binding site
Ligand OSA_Lib_188
PDB1NJJ↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
36.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.47, Jaccard 0.39, H-bond role recall 0.20
Burial
62%
Hydrophobic fit
95%
Reason: no major geometry red flags detected
1 protein-contact clashes 78% of hydrophobic surface is solvent-exposed (25/32 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.550 kcal/mol/HA) ✓ Good fit quality (FQ -5.63) ✓ Good H-bonds (3 bonds) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (95%) ✗ Very high strain energy (36.4 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (19)
Score
-20.343
kcal/mol
LE
-0.550
kcal/mol/HA
Fit Quality
-5.63
FQ (Leeson)
HAC
37
heavy atoms
MW
503
Da
LogP
1.49
cLogP
Final rank
2.0848
rank score
Inter norm
-0.592
normalised
Contacts
10
H-bonds 3
Strain ΔE
36.4 kcal/mol
SASA buried
62%
Lipo contact
95% BSA apolar/total
SASA unbound
792 Ų
Apolar buried
471 Ų

Interaction summary

HBD 2 HBA 1 HY 2 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name1NJJContacts15
PoseOpen native poseHB0
IFP residues
ARG22 ARG242 ARG337 ARG342 ASP243 ASP385 GLN341 GLU384 LEU25 LEU339 LEU382 PRO340 PRO344 SER282 THR241
Current overlap7Native recall0.47
Jaccard0.39RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

Protein summary

398 residues
Protein targetT14Atoms6140
Residues398Chains1
Residue summaryVAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170

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:ORX602

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
184 2.084830850420433 -0.592324 -20.3428 3 10 7 0.47 0.20 - no Current
203 4.450169983005394 -0.600735 -21.9076 4 13 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 -20.343kcal/mol
Ligand efficiency (LE) -0.5498kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.629
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 37HA

Physicochemical properties
Molecular weight 502.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.49
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 234.22kcal/mol
Minimised FF energy 197.79kcal/mol

SASA & burial

✓ computed
SASA (unbound) 792.0Ų
Total solvent-accessible surface area of free ligand
BSA total 494.6Ų
Buried surface area upon binding
BSA apolar 471.0Ų
Hydrophobic contacts buried
BSA polar 23.6Ų
Polar contacts buried
Fraction buried 62.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 95.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2715.8Ų
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 3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1401.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)