FAIRMol

OHD_TC1_123

Pose ID 8181 Compound 1870 Pose 51

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_TC1_123
PDB1F3T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
14.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.74, Jaccard 0.70, H-bond role recall 0.57
Burial
87%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.234 kcal/mol/HA) ✓ Good fit quality (FQ -9.89) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (87% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Moderate strain (14.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-22.215
kcal/mol
LE
-1.234
kcal/mol/HA
Fit Quality
-9.89
FQ (Leeson)
HAC
18
heavy atoms
MW
240
Da
LogP
1.43
cLogP
Final rank
3.9206
rank score
Inter norm
-1.544
normalised
Contacts
15
H-bonds 8
Strain ΔE
14.2 kcal/mol
SASA buried
87%
Lipo contact
86% BSA apolar/total
SASA unbound
449 Ų
Apolar buried
337 Ų

Interaction summary

HBD 2 HBA 5 HY 2 PI 3 CLASH 4

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

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 overlap14Native recall0.74
Jaccard0.70RMSD-
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
49 1.9690054376915604 -1.37643 -23.813 2 10 0 0.00 0.00 - no Open
51 3.920638843870463 -1.54362 -22.2151 8 15 14 0.74 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 -22.215kcal/mol
Ligand efficiency (LE) -1.2342kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.891
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 240.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.43
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -10.84kcal/mol
Minimised FF energy -25.05kcal/mol

SASA & burial

✓ computed
SASA (unbound) 449.1Ų
Total solvent-accessible surface area of free ligand
BSA total 390.5Ų
Buried surface area upon binding
BSA apolar 336.6Ų
Hydrophobic contacts buried
BSA polar 53.9Ų
Polar contacts buried
Fraction buried 87.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2479.2Ų
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 1376.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)