FAIRMol

TC492

Pose ID 13802 Compound 4761 Pose 244

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 TC492
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 high Native strong SASA done
Strain ΔE
25.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.88, H-bond role recall 0.33
Burial
65%
Hydrophobic fit
94%
Reason: no major geometry red flags detected
1 protein-contact clashes 36% of hydrophobic surface appears solvent-exposed (12/33 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 (-0.595 kcal/mol/HA) ✓ Good fit quality (FQ -6.13) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (65% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ High strain energy (25.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-22.594
kcal/mol
LE
-0.595
kcal/mol/HA
Fit Quality
-6.13
FQ (Leeson)
HAC
38
heavy atoms
MW
514
Da
LogP
6.28
cLogP
Strain ΔE
25.1 kcal/mol
SASA buried
65%
Lipo contact
94% BSA apolar/total
SASA unbound
799 Ų
Apolar buried
490 Ų

Interaction summary

HB 6 HY 10 PI 0 CLASH 1 ⚠ Exposure 36%

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
⚠️Partial hydrophobic solvent exposure
36% of hydrophobic surface appears solvent-exposed (12/33 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 33 Buried (contacted) 21 Exposed 12 LogP 6.28 H-bonds 6
Exposed fragments: phenyl (2/5 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (4 atoms exposed)
Final rank2.825Score-22.594
Inter norm-0.647Intra norm0.052
Top1000noExcludedno
Contacts16H-bonds6
Artifact reasongeometry warning; 16 clashes; 1 protein clash; moderate strain Δ 25.1
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 PRO12 SER43 SER71 TYR46

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
Jaccard0.88RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
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
274 2.6986260587470654 -0.604281 -23.0443 5 19 0 0.00 0.00 - no Open
244 2.825379692402205 -0.646628 -22.5941 6 16 14 1.00 0.33 - 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 -22.594kcal/mol
Ligand efficiency (LE) -0.5946kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.130
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 513.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.28
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.14kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 123.62kcal/mol
Minimised FF energy 98.48kcal/mol

SASA & burial

✓ computed
SASA (unbound) 798.6Ų
Total solvent-accessible surface area of free ligand
BSA total 519.7Ų
Buried surface area upon binding
BSA apolar 490.2Ų
Hydrophobic contacts buried
BSA polar 29.4Ų
Polar contacts buried
Fraction buried 65.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 94.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2429.4Ų
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 768.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)