FAIRMol

OHD_MAC_77

Pose ID 9971 Compound 507 Pose 485

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
T15
T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site
Ligand OHD_MAC_77
PDB9IFF↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
42.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.46, Jaccard 0.25
Burial
72%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.742 kcal/mol/HA) ✓ Good fit quality (FQ -7.22) ✓ Good H-bonds (4 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Extreme strain energy (42.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-22.989
kcal/mol
LE
-0.742
kcal/mol/HA
Fit Quality
-7.22
FQ (Leeson)
HAC
31
heavy atoms
MW
419
Da
LogP
2.73
cLogP
Final rank
2.9329
rank score
Inter norm
-0.774
normalised
Contacts
17
H-bonds 7
Strain ΔE
42.0 kcal/mol
SASA buried
72%
Lipo contact
76% BSA apolar/total
SASA unbound
685 Ų
Apolar buried
372 Ų

Interaction summary

HBD 3 HBA 1 HY 8 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap6Native recall0.46
Jaccard0.25RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

489 residues
Protein targetT15Atoms7420
Residues489Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
335 1.3930127815785807 -1.04467 -25.9312 12 13 0 0.00 - - no Open
423 1.5630867998048303 -0.805652 -24.3068 8 21 0 0.00 - - no Open
405 1.7304015164173097 -0.9221 -20.9391 7 16 0 0.00 - - no Open
457 2.8482198097472007 -0.907716 -23.9511 6 17 0 0.00 - - no Open
485 2.9328503394784415 -0.773706 -22.989 7 17 6 0.46 - - no Current
373 2.963111208615525 -0.784666 -22.9707 12 11 0 0.00 - - no Open
378 3.196189989689528 -0.802503 -18.6827 9 14 0 0.00 - - no Open
374 3.8776793943260253 -1.14839 -30.5185 10 15 0 0.00 - - no Open
393 4.148145829395059 -0.833214 -13.3981 7 14 0 0.00 - - no Open
382 5.2660608834707805 -0.957207 -23.0827 14 16 0 0.00 - - no Open
354 5.4338480018641 -1.02971 -22.934 14 19 0 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 -22.989kcal/mol
Ligand efficiency (LE) -0.7416kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.225
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 419.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.73
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 113.71kcal/mol
Minimised FF energy 71.73kcal/mol

SASA & burial

✓ computed
SASA (unbound) 684.7Ų
Total solvent-accessible surface area of free ligand
BSA total 489.5Ų
Buried surface area upon binding
BSA apolar 372.4Ų
Hydrophobic contacts buried
BSA polar 117.1Ų
Polar contacts buried
Fraction buried 71.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2989.4Ų
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 4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1525.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)