FAIRMol

OHD_MAC_76

Pose ID 8486 Compound 252 Pose 356

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 OHD_MAC_76
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
47.0 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.79, Jaccard 0.54, H-bond role recall 0.57
Burial
83%
Hydrophobic fit
84%
Reason: strain 47.0 kcal/mol
strain ΔE 47.0 kcal/mol 5 protein-contact clashes 5 intramolecular clashes 36% of hydrophobic surface appears solvent-exposed (8/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 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 Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.725 kcal/mol/HA) ✓ Good fit quality (FQ -7.12) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Extreme strain energy (47.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-23.185
kcal/mol
LE
-0.725
kcal/mol/HA
Fit Quality
-7.12
FQ (Leeson)
HAC
32
heavy atoms
MW
431
Da
LogP
3.64
cLogP
Final rank
4.3165
rank score
Inter norm
-0.933
normalised
Contacts
24
H-bonds 12
Strain ΔE
47.0 kcal/mol
SASA buried
83%
Lipo contact
84% BSA apolar/total
SASA unbound
732 Ų
Apolar buried
511 Ų

Interaction summary

HBD 1 HBA 6 PC 1 HY 3 PI 3 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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
Jaccard0.54RMSD-
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
456 1.6862799369253192 -0.847882 -20.1933 5 19 0 0.00 0.00 - no Open
324 1.966965702055466 -0.892779 -26.6723 9 15 0 0.00 0.00 - no Open
442 2.586398159659228 -0.805559 -21.9743 2 19 0 0.00 0.00 - no Open
356 4.316452882080879 -0.932731 -23.1854 12 24 15 0.79 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 -23.185kcal/mol
Ligand efficiency (LE) -0.7245kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.125
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 431.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.64
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 46.97kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 139.77kcal/mol
Minimised FF energy 92.81kcal/mol

SASA & burial

✓ computed
SASA (unbound) 732.3Ų
Total solvent-accessible surface area of free ligand
BSA total 606.3Ų
Buried surface area upon binding
BSA apolar 510.8Ų
Hydrophobic contacts buried
BSA polar 95.5Ų
Polar contacts buried
Fraction buried 82.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2679.7Ų
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 1393.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)