FAIRMol

Z49613256

Pose ID 9402 Compound 4196 Pose 594

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 Z49613256
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 high Native strong SASA done
Strain ΔE
29.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.60, Jaccard 0.39, H-bond role recall 0.60
Burial
83%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
2 protein-contact clashes
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 (-0.856 kcal/mol/HA) ✓ Good fit quality (FQ -7.67) ✓ Good H-bonds (4 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ High strain energy (29.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-20.549
kcal/mol
LE
-0.856
kcal/mol/HA
Fit Quality
-7.67
FQ (Leeson)
HAC
24
heavy atoms
MW
326
Da
LogP
0.70
cLogP
Final rank
3.3249
rank score
Inter norm
-0.935
normalised
Contacts
17
H-bonds 6
Strain ΔE
29.4 kcal/mol
SASA buried
83%
Lipo contact
76% BSA apolar/total
SASA unbound
598 Ų
Apolar buried
380 Ų

Interaction summary

HBD 3 HBA 1 HY 3 PI 0 CLASH 2

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 overlap9Native recall0.60
Jaccard0.39RMSD-
HB strict2Strict recall0.33
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.60

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
594 3.324929363881404 -0.934632 -20.5486 6 17 9 0.60 0.60 - no Current
612 5.167455499529319 -0.923323 -15.4736 9 10 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 -20.549kcal/mol
Ligand efficiency (LE) -0.8562kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.673
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 326.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.70
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 179.99kcal/mol
Minimised FF energy 150.57kcal/mol

SASA & burial

✓ computed
SASA (unbound) 598.2Ų
Total solvent-accessible surface area of free ligand
BSA total 497.6Ų
Buried surface area upon binding
BSA apolar 379.7Ų
Hydrophobic contacts buried
BSA polar 117.9Ų
Polar contacts buried
Fraction buried 83.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2419.9Ų
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 1389.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)