FAIRMol

OHD_ACDS_22

Pose ID 12875 Compound 5161 Pose 674

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
T19
T. brucei TR (NADPH binding site) T. brucei NADPH binding site
Ligand OHD_ACDS_22
PDB2WOV↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native weak SASA done
Strain ΔE
10.7 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.22, Jaccard 0.15, H-bond role recall 0.00
Burial
97%
Hydrophobic fit
81%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.444
ADMET + ECO + DL
ADMETscore (GDS)
0.478
absorption · distr. · metab.
DLscore
0.483
drug-likeness
P(SAFE)
0.82
GDS classification
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.269 kcal/mol/HA) ✓ Good fit quality (FQ -11.53) ✓ Good H-bonds (5 bonds) ✓ Deep burial (97% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (10.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-31.715
kcal/mol
LE
-1.269
kcal/mol/HA
Fit Quality
-11.53
FQ (Leeson)
HAC
25
heavy atoms
MW
343
Da
LogP
5.53
cLogP
Final rank
3.4649
rank score
Inter norm
-1.289
normalised
Contacts
18
H-bonds 7
Strain ΔE
10.7 kcal/mol
SASA buried
97%
Lipo contact
81% BSA apolar/total
SASA unbound
556 Ų
Apolar buried
437 Ų

Interaction summary

HBA 5 PC 2 HY 6 PI 2 CLASH 7

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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.
Name2WOVContacts27
PoseOpen native poseHB0
IFP residues
ALA284 ALA365 ARG222 ARG228 ARG287 ASN223 ASN254 GLN165 GLU202 GLY195 GLY196 GLY197 GLY286 ILE199 ILE285 LEU227 LEU334 LYS60 MET333 NDP800 PHE198 PHE367 PRO167 SER200 TYR221 VAL194 VAL366
Current overlap6Native recall0.22
Jaccard0.15RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

493 residues
Protein targetT19Atoms7541
Residues493Chains1
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:330; TYR:294; ASP:264; MET:221

Receptor context

1 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 1 Excluded HETATM 0
Kept cofactors / ions
C:NDP800

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
674 3.4649258258514526 -1.28939 -31.7153 7 18 6 0.22 0.00 - 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 -31.715kcal/mol
Ligand efficiency (LE) -1.2686kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.533
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 343.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.53
Lipinski: ≤ 5
Rotatable bonds 1

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 83.12kcal/mol
Minimised FF energy 72.45kcal/mol

SASA & burial

✓ computed
SASA (unbound) 556.4Ų
Total solvent-accessible surface area of free ligand
BSA total 541.9Ų
Buried surface area upon binding
BSA apolar 437.4Ų
Hydrophobic contacts buried
BSA polar 104.5Ų
Polar contacts buried
Fraction buried 97.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3044.6Ų
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 4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1463.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)