FAIRMol

Z20255081

Pose ID 14000 Compound 678 Pose 442

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 Z20255081
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
27.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.93, Jaccard 0.68, H-bond role recall 0.44
Burial
75%
Hydrophobic fit
67%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.730 kcal/mol/HA) ✓ Good fit quality (FQ -7.05) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ High strain energy (27.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-21.913
kcal/mol
LE
-0.730
kcal/mol/HA
Fit Quality
-7.05
FQ (Leeson)
HAC
30
heavy atoms
MW
459
Da
LogP
4.59
cLogP
Strain ΔE
27.7 kcal/mol
SASA buried
75%
Lipo contact
67% BSA apolar/total
SASA unbound
728 Ų
Apolar buried
364 Ų

Interaction summary

HB 8 HY 10 PI 4 CLASH 3

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 rank2.056Score-21.913
Inter norm-0.886Intra norm0.156
Top1000noExcludedno
Contacts18H-bonds8
Artifact reasongeometry warning; 7 clashes; 1 protein clash; moderate strain Δ 27.7
Residues
ARG137 ARG140 ARG141 ASN103 HIS102 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 MET75 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 overlap13Native recall0.93
Jaccard0.68RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.44
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
396 -0.11056417959593262 -1.19533 -34.8331 9 17 0 0.00 0.00 - no Open
419 0.3271797508948459 -0.839972 -24.243 2 13 0 0.00 0.00 - no Open
480 0.4575261200251558 -0.989236 -25.5218 1 21 0 0.00 0.00 - no Open
388 1.3247621968802203 -0.97422 -27.5305 8 15 0 0.00 0.00 - no Open
429 1.5682838105176942 -0.894601 -23.8867 4 14 0 0.00 0.00 - no Open
452 1.7973468440035216 -0.986403 -22.7906 5 13 0 0.00 0.00 - no Open
450 1.8532223899879046 -0.707052 -19.9579 8 16 0 0.00 0.00 - no Open
442 2.056146307025179 -0.886151 -21.9132 8 18 13 0.93 0.44 - no Current
402 2.1313085350777627 -1.15443 -29.8157 14 17 0 0.00 0.00 - no Open
432 2.4339812204281435 -0.65996 -17.4537 6 10 0 0.00 0.00 - no Open
469 2.992470262134781 -0.896028 -22.0828 6 18 0 0.00 0.00 - no Open
408 3.228580280103112 -0.944403 -24.0255 6 19 0 0.00 0.00 - no Open
426 3.390641675980678 -0.781192 -18.2749 8 14 0 0.00 0.00 - no Open
398 3.736159295282282 -0.857475 -20.4087 13 15 0 0.00 0.00 - no Open
409 3.9602894299335802 -0.833689 -21.2615 10 15 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 -21.913kcal/mol
Ligand efficiency (LE) -0.7304kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.046
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 458.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.59
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 37.45kcal/mol
Minimised FF energy 9.71kcal/mol

SASA & burial

✓ computed
SASA (unbound) 727.6Ų
Total solvent-accessible surface area of free ligand
BSA total 544.8Ų
Buried surface area upon binding
BSA apolar 364.2Ų
Hydrophobic contacts buried
BSA polar 180.6Ų
Polar contacts buried
Fraction buried 74.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2236.4Ų
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 734.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)