FAIRMol

Z104500108

Pose ID 13999 Compound 1154 Pose 441

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 Z104500108
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
25.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.56
Burial
77%
Hydrophobic fit
71%
Reason: no major geometry red flags detected
2 protein-contact clashes 43% of hydrophobic surface appears solvent-exposed (9/21 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 (-0.668 kcal/mol/HA) ✓ Good fit quality (FQ -6.23) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ High strain energy (25.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-18.033
kcal/mol
LE
-0.668
kcal/mol/HA
Fit Quality
-6.23
FQ (Leeson)
HAC
27
heavy atoms
MW
368
Da
LogP
3.37
cLogP
Final rank
2.4391
rank score
Inter norm
-0.928
normalised
Contacts
16
H-bonds 13
Strain ΔE
25.3 kcal/mol
SASA buried
77%
Lipo contact
71% BSA apolar/total
SASA unbound
654 Ų
Apolar buried
360 Ų

Interaction summary

HBD 1 HBA 6 PC 1 HY 3 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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: strict.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap13Native recall0.93
Jaccard0.76RMSD-
HB strict7Strict recall0.58
HB same residue+role5HB role recall0.56
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
451 1.62513760502491 -1.0097 -24.4552 6 16 0 0.00 0.00 - no Open
441 2.439082481465908 -0.928261 -18.0333 13 16 13 0.93 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 -18.033kcal/mol
Ligand efficiency (LE) -0.6679kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.231
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 368.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.37
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 74.89kcal/mol
Minimised FF energy 49.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 653.6Ų
Total solvent-accessible surface area of free ligand
BSA total 503.7Ų
Buried surface area upon binding
BSA apolar 359.8Ų
Hydrophobic contacts buried
BSA polar 143.9Ų
Polar contacts buried
Fraction buried 77.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2232.0Ų
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 758.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)