FAIRMol

Z44852102

Pose ID 14099 Compound 1396 Pose 541

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 Z44852102
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
28.3 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.56
Burial
76%
Hydrophobic fit
82%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.944 kcal/mol/HA) ✓ Good fit quality (FQ -8.46) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ High strain energy (28.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-22.659
kcal/mol
LE
-0.944
kcal/mol/HA
Fit Quality
-8.46
FQ (Leeson)
HAC
24
heavy atoms
MW
321
Da
LogP
2.50
cLogP
Strain ΔE
28.3 kcal/mol
SASA buried
76%
Lipo contact
82% BSA apolar/total
SASA unbound
597 Ų
Apolar buried
369 Ų

Interaction summary

HB 12 HY 5 PI 3 CLASH 4

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

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

HY · Hydrophobic contacts

CLASH · Clashes
Final rank4.702Score-22.659
Inter norm-1.079Intra norm0.134
Top1000noExcludedno
Contacts15H-bonds12
Artifact reasongeometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 28.3
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 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 overlap13Native recall0.93
Jaccard0.81RMSD-
HB strict7Strict recall0.58
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
505 1.6677118736970344 -1.34336 -34.8563 7 14 0 0.00 0.00 - no Open
524 1.7288351260524009 -1.10632 -24.4025 5 14 0 0.00 0.00 - no Open
518 1.9280036900857638 -1.06649 -25.2524 4 17 0 0.00 0.00 - no Open
532 2.6882995002079344 -1.24966 -30.1316 10 22 0 0.00 0.00 - no Open
542 3.3310188686748385 -1.15832 -32.5594 7 10 0 0.00 0.00 - no Open
523 4.274050055354877 -1.22049 -28.7142 11 14 0 0.00 0.00 - no Open
541 4.701554414411936 -1.07859 -22.6591 12 15 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 -22.659kcal/mol
Ligand efficiency (LE) -0.9441kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.461
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 321.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.50
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 143.62kcal/mol
Minimised FF energy 115.35kcal/mol

SASA & burial

✓ computed
SASA (unbound) 597.5Ų
Total solvent-accessible surface area of free ligand
BSA total 451.5Ų
Buried surface area upon binding
BSA apolar 369.5Ų
Hydrophobic contacts buried
BSA polar 82.1Ų
Polar contacts buried
Fraction buried 75.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2230.7Ų
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 763.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)