FAIRMol

OHD_TB2020_17

Pose ID 9528 Compound 3800 Pose 42

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_TB2020_17
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
75.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.69, Jaccard 0.43
Burial
74%
Hydrophobic fit
93%
Reason: strain 75.1 kcal/mol
strain ΔE 75.1 kcal/mol 3 protein-contact clashes 3 intramolecular clashes
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 High Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.634 kcal/mol/HA) ✓ Good fit quality (FQ -6.40) ✓ Good H-bonds (3 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Extreme strain energy (75.1 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (14)
Score
-22.200
kcal/mol
LE
-0.634
kcal/mol/HA
Fit Quality
-6.40
FQ (Leeson)
HAC
35
heavy atoms
MW
497
Da
LogP
3.67
cLogP
Final rank
1.9265
rank score
Inter norm
-0.744
normalised
Contacts
17
H-bonds 5
Strain ΔE
75.1 kcal/mol
SASA buried
74%
Lipo contact
93% BSA apolar/total
SASA unbound
791 Ų
Apolar buried
548 Ų

Interaction summary

HBD 3 HY 7 PI 2 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap9Native recall0.69
Jaccard0.43RMSD-
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
42 1.9264860009824365 -0.743576 -22.1999 5 17 9 0.69 - - no Current
30 3.503007672678255 -0.708799 -18.8309 11 19 0 0.00 - - no Open
44 3.7102556706653336 -0.750081 -22.0769 4 18 0 0.00 - - no Open
35 4.627384423488405 -0.653428 -21.3157 6 14 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 -22.200kcal/mol
Ligand efficiency (LE) -0.6343kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.398
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 496.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.67
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 75.14kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 86.83kcal/mol
Minimised FF energy 11.69kcal/mol

SASA & burial

✓ computed
SASA (unbound) 791.2Ų
Total solvent-accessible surface area of free ligand
BSA total 589.4Ų
Buried surface area upon binding
BSA apolar 548.3Ų
Hydrophobic contacts buried
BSA polar 41.0Ų
Polar contacts buried
Fraction buried 74.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3151.9Ų
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 1524.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)