FAIRMol

OHD_TB2021_21

Pose ID 9534 Compound 4071 Pose 48

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_TB2021_21
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
50.1 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.77, Jaccard 0.50
Burial
71%
Hydrophobic fit
74%
Reason: 7 internal clashes, strain 50.1 kcal/mol
strain ΔE 50.1 kcal/mol 7 protein-contact clashes 7 intramolecular clashes 58% of hydrophobic surface appears solvent-exposed (11/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.921 kcal/mol/HA) ✓ Good fit quality (FQ -8.69) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (50.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-25.785
kcal/mol
LE
-0.921
kcal/mol/HA
Fit Quality
-8.69
FQ (Leeson)
HAC
28
heavy atoms
MW
406
Da
LogP
1.95
cLogP
Final rank
5.5125
rank score
Inter norm
-0.968
normalised
Contacts
17
H-bonds 13
Strain ΔE
50.1 kcal/mol
SASA buried
71%
Lipo contact
74% BSA apolar/total
SASA unbound
694 Ų
Apolar buried
367 Ų

Interaction summary

HBD 4 HBA 3 HY 4 PI 0 CLASH 7

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

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap10Native recall0.77
Jaccard0.50RMSD-
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
26 3.6484606353219524 -1.28294 -29.9802 10 24 0 0.00 - - no Open
27 5.3551198480268685 -0.981985 -22.6807 9 19 0 0.00 - - no Open
48 5.512523510317045 -0.96805 -25.7853 13 17 10 0.77 - - 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 -25.785kcal/mol
Ligand efficiency (LE) -0.9209kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.694
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 406.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.95
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 50.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 41.70kcal/mol
Minimised FF energy -8.37kcal/mol

SASA & burial

✓ computed
SASA (unbound) 693.9Ų
Total solvent-accessible surface area of free ligand
BSA total 495.3Ų
Buried surface area upon binding
BSA apolar 367.3Ų
Hydrophobic contacts buried
BSA polar 128.0Ų
Polar contacts buried
Fraction buried 71.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2976.0Ų
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 1558.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)