FAIRMol

OHD_MAC_27

Pose ID 8456 Compound 1032 Pose 326

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand OHD_MAC_27
PDB1F3T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
49.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.79, Jaccard 0.58, H-bond role recall 0.57
Burial
82%
Hydrophobic fit
82%
Reason: strain 49.4 kcal/mol
strain ΔE 49.4 kcal/mol 2 protein-contact clashes 35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.749 kcal/mol/HA) ✓ Good fit quality (FQ -7.29) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Extreme strain energy (49.4 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Many internal clashes (14)
Score
-23.207
kcal/mol
LE
-0.749
kcal/mol/HA
Fit Quality
-7.29
FQ (Leeson)
HAC
31
heavy atoms
MW
440
Da
LogP
4.12
cLogP
Final rank
1.9761
rank score
Inter norm
-1.008
normalised
Contacts
22
H-bonds 11
Strain ΔE
49.4 kcal/mol
SASA buried
82%
Lipo contact
82% BSA apolar/total
SASA unbound
704 Ų
Apolar buried
476 Ų

Interaction summary

HBD 1 HBA 7 HY 2 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap15Native recall0.79
Jaccard0.58RMSD-
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
326 1.976052764190864 -1.00846 -23.2069 11 22 15 0.79 0.57 - no Current
436 2.3886387933729862 -0.778811 -21.3914 2 16 0 0.00 0.00 - no Open
345 2.4886366375193587 -0.768612 -23.483 7 12 0 0.00 0.00 - no Open
361 3.29558862971136 -0.885789 -19.3017 6 16 0 0.00 0.00 - no Open
304 3.674374803898645 -0.817688 -18.7235 12 14 0 0.00 0.00 - no Open
415 4.0683721395725625 -0.822642 -22.4877 6 20 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 -23.207kcal/mol
Ligand efficiency (LE) -0.7486kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.293
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 439.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.12
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 49.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 123.55kcal/mol
Minimised FF energy 74.18kcal/mol

SASA & burial

✓ computed
SASA (unbound) 704.2Ų
Total solvent-accessible surface area of free ligand
BSA total 577.8Ų
Buried surface area upon binding
BSA apolar 476.2Ų
Hydrophobic contacts buried
BSA polar 101.6Ų
Polar contacts buried
Fraction buried 82.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2601.7Ų
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 1447.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)