FAIRMol

Z2755722093

Pose ID 14071 Compound 1496 Pose 513

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 Z2755722093
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
13.9 kcal/mol
Protein clashes
0
Internal clashes
4
Native overlap
contact recall 1.00, Jaccard 0.93, H-bond role recall 0.67
Burial
79%
Hydrophobic fit
55%
Reason: no major geometry red flags detected
4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.398 kcal/mol/HA) ✓ Good fit quality (FQ -10.64) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (79% SASA buried) ✗ Moderate strain (13.9 kcal/mol) ✗ Geometry warnings
Score
-22.364
kcal/mol
LE
-1.398
kcal/mol/HA
Fit Quality
-10.64
FQ (Leeson)
HAC
16
heavy atoms
MW
254
Da
LogP
1.80
cLogP
Final rank
0.9237
rank score
Inter norm
-1.556
normalised
Contacts
15
H-bonds 11
Strain ΔE
13.9 kcal/mol
SASA buried
79%
Lipo contact
55% BSA apolar/total
SASA unbound
449 Ų
Apolar buried
197 Ų

Interaction summary

HBD 2 HBA 6 HY 2 PI 3 CLASH 0

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

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

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 overlap14Native recall1.00
Jaccard0.93RMSD-
HB strict6Strict recall0.50
HB same residue+role6HB role recall0.67
HB same residue6HB residue recall0.75

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
494 -0.6860410761604958 -1.57326 -21.6586 6 11 0 0.00 0.00 - no Open
513 0.923740226137635 -1.55587 -22.3636 11 15 14 1.00 0.67 - no Current
493 2.2497935265458597 -1.61594 -24.5796 5 16 0 0.00 0.00 - no Open
467 2.89061770523603 -2.02262 -29.942 5 13 0 0.00 0.00 - no Open
500 3.1916782193520294 -1.74067 -25.2459 7 13 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -22.364kcal/mol
Ligand efficiency (LE) -1.3977kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.639
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 16HA

Physicochemical properties
Molecular weight 254.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.80
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 47.39kcal/mol
Minimised FF energy 33.48kcal/mol

SASA & burial

✓ computed
SASA (unbound) 449.2Ų
Total solvent-accessible surface area of free ligand
BSA total 355.7Ų
Buried surface area upon binding
BSA apolar 196.9Ų
Hydrophobic contacts buried
BSA polar 158.8Ų
Polar contacts buried
Fraction buried 79.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 55.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2009.0Ų
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 760.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)