FAIRMol

OHD_MAC_18

Pose ID 9950 Compound 490 Pose 464

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_18
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 strong SASA done
Strain ΔE
41.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.77, Jaccard 0.45
Burial
72%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
2 protein-contact clashes 55% of hydrophobic surface appears solvent-exposed (12/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.673 kcal/mol/HA) ✓ Good fit quality (FQ -6.73) ✓ Good H-bonds (5 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Extreme strain energy (41.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-22.872
kcal/mol
LE
-0.673
kcal/mol/HA
Fit Quality
-6.73
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
2.49
cLogP
Final rank
4.5179
rank score
Inter norm
-0.771
normalised
Contacts
19
H-bonds 7
Strain ΔE
41.1 kcal/mol
SASA buried
72%
Lipo contact
75% BSA apolar/total
SASA unbound
759 Ų
Apolar buried
408 Ų

Interaction summary

HBD 3 HBA 2 HY 7 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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 overlap10Native recall0.77
Jaccard0.45RMSD-
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
430 2.59197919835503 -0.76148 -25.2954 5 15 0 0.00 - - no Open
319 2.7218578470903583 -0.945078 -27.2269 14 17 0 0.00 - - no Open
428 2.79456012805537 -0.880938 -20.3366 8 18 0 0.00 - - no Open
336 3.2419444705772915 -1.0213 -19.9514 8 17 0 0.00 - - no Open
320 3.778930126035148 -0.904558 -22.0607 16 28 0 0.00 - - no Open
356 4.4971483304172395 -0.778227 -21.2656 14 18 0 0.00 - - no Open
464 4.517879810668577 -0.77068 -22.8725 7 19 10 0.77 - - no Current
391 4.742137285786799 -0.8613 -27.9883 6 17 0 0.00 - - no Open
342 4.822952678317703 -0.931528 -24.8768 13 18 0 0.00 - - no Open
396 4.864535502025708 -0.81227 -25.2088 10 19 0 0.00 - - no Open
358 5.068564575638491 -0.79463 -17.726 8 19 0 0.00 - - no Open
324 5.551177698279277 -1.05191 -27.6251 16 17 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 -22.872kcal/mol
Ligand efficiency (LE) -0.6727kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.731
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 463.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.49
Lipinski: ≤ 5
Rotatable bonds 12

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 122.77kcal/mol
Minimised FF energy 81.66kcal/mol

SASA & burial

✓ computed
SASA (unbound) 758.7Ų
Total solvent-accessible surface area of free ligand
BSA total 543.8Ų
Buried surface area upon binding
BSA apolar 407.6Ų
Hydrophobic contacts buried
BSA polar 136.2Ų
Polar contacts buried
Fraction buried 71.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3034.9Ų
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 1542.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)