FAIRMol

OHD_TbNat_162

Pose ID 13618 Compound 5400 Pose 60

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
T21
T. cruzi R5P T. cruzi
Ligand OHD_TbNat_162
PDB3K7O↗

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
14.6 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.86, Jaccard 0.80, H-bond role recall 0.44
Burial
69%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 37% of hydrophobic surface appears solvent-exposed (7/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.943 kcal/mol/HA) ✓ Good fit quality (FQ -8.57) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Moderate strain (14.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-23.570
kcal/mol
LE
-0.943
kcal/mol/HA
Fit Quality
-8.57
FQ (Leeson)
HAC
25
heavy atoms
MW
342
Da
LogP
2.90
cLogP
Final rank
2.2565
rank score
Inter norm
-1.013
normalised
Contacts
13
H-bonds 8
Strain ΔE
14.6 kcal/mol
SASA buried
69%
Lipo contact
75% BSA apolar/total
SASA unbound
568 Ų
Apolar buried
292 Ų

Interaction summary

HBD 1 HBA 6 HY 3 PI 2 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap12Native recall0.86
Jaccard0.80RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
60 2.25654541530999 -1.01274 -23.5695 8 13 12 0.86 0.44 - 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 -23.570kcal/mol
Ligand efficiency (LE) -0.9428kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.571
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 342.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.90
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 49.12kcal/mol
Minimised FF energy 34.47kcal/mol

SASA & burial

✓ computed
SASA (unbound) 568.3Ų
Total solvent-accessible surface area of free ligand
BSA total 390.8Ų
Buried surface area upon binding
BSA apolar 291.5Ų
Hydrophobic contacts buried
BSA polar 99.3Ų
Polar contacts buried
Fraction buried 68.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2159.3Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 758.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)