FAIRMol

Z325203302

Pose ID 9298 Compound 1989 Pose 490

DB fairmolDocking 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 Z325203302
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
22.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.47, Jaccard 0.37, H-bond role recall 0.00
Burial
74%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes 71% of hydrophobic surface is solvent-exposed (12/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.900 kcal/mol/HA) ✓ Good fit quality (FQ -8.18) ✓ Good H-bonds (3 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ High strain energy (22.7 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Internal clashes (9)
Score
-22.504
kcal/mol
LE
-0.900
kcal/mol/HA
Fit Quality
-8.18
FQ (Leeson)
HAC
25
heavy atoms
MW
347
Da
LogP
2.92
cLogP
Final rank
1.4022
rank score
Inter norm
-0.920
normalised
Contacts
11
H-bonds 7
Strain ΔE
22.7 kcal/mol
SASA buried
74%
Lipo contact
79% BSA apolar/total
SASA unbound
579 Ų
Apolar buried
339 Ų

Interaction summary

HBA 3 HY 4 PI 0 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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
Jaccard0.37RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
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
484 0.28110153307647273 -1.31495 -32.5414 6 12 0 0.00 0.00 - no Open
469 0.6106312707921285 -1.25752 -30.0688 5 20 0 0.00 0.00 - no Open
459 0.9059983743946403 -1.20032 -29.5096 8 11 0 0.00 0.00 - no Open
490 1.4021700669349333 -0.92032 -22.5041 7 11 7 0.47 0.00 - no Current
494 1.5668201695242128 -0.749892 -16.897 4 9 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 -22.504kcal/mol
Ligand efficiency (LE) -0.9002kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.183
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 347.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.92
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 112.77kcal/mol
Minimised FF energy 90.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 579.2Ų
Total solvent-accessible surface area of free ligand
BSA total 428.6Ų
Buried surface area upon binding
BSA apolar 338.8Ų
Hydrophobic contacts buried
BSA polar 89.8Ų
Polar contacts buried
Fraction buried 74.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2406.3Ų
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 1403.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)