FAIRMol

ulfkktlib_1053

Pose ID 8252 Compound 3905 Pose 122

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand ulfkktlib_1053
PDB1F3T↗

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
24.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.68, Jaccard 0.62, H-bond role recall 0.57
Burial
81%
Hydrophobic fit
67%
Reason: no major geometry red flags detected
1 protein-contact clashes 40% of hydrophobic surface appears solvent-exposed (4/10 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.713 kcal/mol/HA) ✓ Good fit quality (FQ -14.04) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ High strain energy (24.4 kcal/mol) ✗ Geometry warnings
Score
-32.553
kcal/mol
LE
-1.713
kcal/mol/HA
Fit Quality
-14.04
FQ (Leeson)
HAC
19
heavy atoms
MW
287
Da
LogP
-1.07
cLogP
Final rank
4.0216
rank score
Inter norm
-1.494
normalised
Contacts
15
H-bonds 12
Strain ΔE
24.4 kcal/mol
SASA buried
81%
Lipo contact
67% BSA apolar/total
SASA unbound
462 Ų
Apolar buried
250 Ų

Interaction summary

HBD 3 HBA 6 HY 2 PI 2 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
Native π–π recall is disabled because no explicit native π–π reference was stored.

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.
Name1F3TContacts19
PoseOpen native poseHB0
IFP residues
ALA111 ALA67 ARG154 ARG277 ASP332 ASP88 CYS70 GLU274 GLY236 GLY237 GLY276 HIS197 LYS69 PHE238 PRO275 SER200 TYR278 TYR331 TYR389
Current overlap13Native recall0.68
Jaccard0.62RMSD-
HB strict5Strict recall0.56
HB same residue+role4HB role recall0.57
HB same residue4HB residue recall0.57

Protein summary

411 residues
Protein targetT13Atoms6340
Residues411Chains1
Residue summaryVAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
176 2.1235620534942115 -1.649 -32.7179 12 13 0 0.00 0.00 - no Open
173 2.2097958068481676 -1.68052 -33.3208 16 19 0 0.00 0.00 - no Open
140 2.6837438727649325 -1.50508 -31.2958 16 17 0 0.00 0.00 - no Open
216 2.7228918607595345 -1.1931 -22.3343 8 13 1 0.05 0.14 - no Open
129 3.546185683732613 -1.45232 -30.7445 13 18 0 0.00 0.00 - no Open
122 4.021631400475942 -1.49408 -32.5526 12 15 13 0.68 0.57 - no Current

Molecular metrics

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

Scoring & efficiency
Docking score -32.553kcal/mol
Ligand efficiency (LE) -1.7133kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.043
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 286.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.07
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 102.67kcal/mol
Minimised FF energy 78.25kcal/mol

SASA & burial

✓ computed
SASA (unbound) 462.4Ų
Total solvent-accessible surface area of free ligand
BSA total 372.5Ų
Buried surface area upon binding
BSA apolar 249.5Ų
Hydrophobic contacts buried
BSA polar 123.0Ų
Polar contacts buried
Fraction buried 80.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2395.3Ų
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 3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1376.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)