FAIRMol

OHD_ACDS_25

Pose ID 11511 Compound 4730 Pose 668

DB SELECTIONDocking 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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OHD_ACDS_25
PDB5S9T↗

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
10.1 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.67, Jaccard 0.47, H-bond role recall 1.00
Burial
85%
Hydrophobic fit
96%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.454
ADMET + ECO + DL
ADMETscore (GDS)
0.534
absorption · distr. · metab.
DLscore
0.414
drug-likeness
P(SAFE)
0.51
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.002 kcal/mol/HA) ✓ Good fit quality (FQ -8.84) ✓ Good H-bonds (5 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (96%) ✗ Moderate strain (10.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-23.040
kcal/mol
LE
-1.002
kcal/mol/HA
Fit Quality
-8.84
FQ (Leeson)
HAC
23
heavy atoms
MW
344
Da
LogP
5.05
cLogP
Final rank
2.0659
rank score
Inter norm
-1.049
normalised
Contacts
13
H-bonds 6
Strain ΔE
10.1 kcal/mol
SASA buried
85%
Lipo contact
96% BSA apolar/total
SASA unbound
556 Ų
Apolar buried
450 Ų

Interaction summary

HBD 3 HBA 2 HY 8 PI 2 CLASH 4

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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap8Native recall0.67
Jaccard0.47RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
668 2.0659225395616754 -1.04937 -23.0401 6 13 8 0.67 1.00 - no Current
676 2.867767247140579 -0.817557 -18.3964 4 8 0 0.00 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 -23.040kcal/mol
Ligand efficiency (LE) -1.0017kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.841
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 344.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.05
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 71.73kcal/mol
Minimised FF energy 61.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 555.6Ų
Total solvent-accessible surface area of free ligand
BSA total 471.0Ų
Buried surface area upon binding
BSA apolar 450.2Ų
Hydrophobic contacts buried
BSA polar 20.7Ų
Polar contacts buried
Fraction buried 84.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 95.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6525.6Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2070.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)