FAIRMol

OHD_TbNat_49

Pose ID 13605 Compound 5398 Pose 47

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_49
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
28.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.56
Burial
76%
Hydrophobic fit
72%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 39% of hydrophobic surface appears solvent-exposed (9/23 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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.758 kcal/mol/HA) ✓ Good fit quality (FQ -7.31) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ High strain energy (28.4 kcal/mol) ✗ Geometry warnings
Score
-22.738
kcal/mol
LE
-0.758
kcal/mol/HA
Fit Quality
-7.31
FQ (Leeson)
HAC
30
heavy atoms
MW
418
Da
LogP
2.19
cLogP
Final rank
2.2505
rank score
Inter norm
-0.803
normalised
Contacts
17
H-bonds 9
Strain ΔE
28.4 kcal/mol
SASA buried
76%
Lipo contact
72% BSA apolar/total
SASA unbound
657 Ų
Apolar buried
358 Ų

Interaction summary

HBD 1 HBA 6 HY 3 PI 0 CLASH 3

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

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap14Native recall1.00
Jaccard0.82RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.56
HB same residue5HB residue recall0.62

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
47 2.250461399637989 -0.803122 -22.7376 9 17 14 1.00 0.56 - 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 -22.738kcal/mol
Ligand efficiency (LE) -0.7579kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.311
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 418.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.19
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.37kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 9.32kcal/mol
Minimised FF energy -19.05kcal/mol

SASA & burial

✓ computed
SASA (unbound) 657.2Ų
Total solvent-accessible surface area of free ligand
BSA total 496.9Ų
Buried surface area upon binding
BSA apolar 357.6Ų
Hydrophobic contacts buried
BSA polar 139.3Ų
Polar contacts buried
Fraction buried 75.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2221.9Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 742.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)