FAIRMol

OHD_TC1_50

Pose ID 13619 Compound 3082 Pose 61

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_TC1_50
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
37.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.86, Jaccard 0.71, H-bond role recall 0.11
Burial
74%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
2 protein-contact clashes 48% of hydrophobic surface appears solvent-exposed (11/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.743 kcal/mol/HA) ✓ Good fit quality (FQ -7.30) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Very high strain energy (37.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-23.765
kcal/mol
LE
-0.743
kcal/mol/HA
Fit Quality
-7.30
FQ (Leeson)
HAC
32
heavy atoms
MW
483
Da
LogP
4.98
cLogP
Final rank
4.8097
rank score
Inter norm
-0.777
normalised
Contacts
15
H-bonds 9
Strain ΔE
37.2 kcal/mol
SASA buried
74%
Lipo contact
86% BSA apolar/total
SASA unbound
684 Ų
Apolar buried
432 Ų

Interaction summary

HBD 2 HBA 4 HY 2 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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
Jaccard0.71RMSD-
HB strict2Strict recall0.17
HB same residue+role1HB role recall0.11
HB same residue1HB residue recall0.12

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
91 1.51326537791791 -0.999212 -33.5504 11 10 0 0.00 0.00 - no Open
101 2.4397926028027057 -0.746353 -24.047 2 13 0 0.00 0.00 - no Open
82 3.4205284963813716 -0.760303 -23.0608 4 16 0 0.00 0.00 - no Open
61 4.8097081665091315 -0.777386 -23.7652 9 15 12 0.86 0.11 - 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 -23.765kcal/mol
Ligand efficiency (LE) -0.7427kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.303
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 483.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.98
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 74.01kcal/mol
Minimised FF energy 36.84kcal/mol

SASA & burial

✓ computed
SASA (unbound) 684.3Ų
Total solvent-accessible surface area of free ligand
BSA total 504.0Ų
Buried surface area upon binding
BSA apolar 432.2Ų
Hydrophobic contacts buried
BSA polar 71.8Ų
Polar contacts buried
Fraction buried 73.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2270.8Ų
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 800.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)