FAIRMol

Z45676441

Pose ID 14075 Compound 3005 Pose 517

DB SELECTIONDocking 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 Z45676441
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
28.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.33
Burial
76%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
2 protein-contact clashes 36% of hydrophobic surface appears solvent-exposed (8/22 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 (-0.675 kcal/mol/HA) ✓ Good fit quality (FQ -6.45) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (28.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-19.591
kcal/mol
LE
-0.675
kcal/mol/HA
Fit Quality
-6.45
FQ (Leeson)
HAC
29
heavy atoms
MW
410
Da
LogP
4.63
cLogP
Strain ΔE
28.2 kcal/mol
SASA buried
76%
Lipo contact
84% BSA apolar/total
SASA unbound
621 Ų
Apolar buried
397 Ų

Interaction summary

HB 8 HY 9 PI 2 CLASH 2 ⚠ Exposure 36%

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
⚠️Partial hydrophobic solvent exposure
36% of hydrophobic surface appears solvent-exposed (8/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22 Buried (contacted) 14 Exposed 8 LogP 4.63 H-bonds 8
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank2.781Score-19.591
Inter norm-0.834Intra norm0.159
Top1000noExcludedno
Contacts17H-bonds8
Artifact reasongeometry warning; 11 clashes; 1 protein clash; moderate strain Δ 28.2
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 MET98 TYR94 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 PRO12 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
Jaccard0.72RMSD-
HB strict4Strict recall0.33
HB same residue+role3HB role recall0.33
HB same residue3HB residue recall0.38

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
498 0.5871717741191601 -1.12718 -28.0639 8 14 0 0.00 0.00 - no Open
517 2.7807087543543414 -0.834066 -19.5908 8 17 13 0.93 0.33 - no Current
488 3.500773342012578 -1.05944 -29.1681 9 17 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 -19.591kcal/mol
Ligand efficiency (LE) -0.6755kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.449
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 410.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.63
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 28.98kcal/mol
Minimised FF energy 0.77kcal/mol

SASA & burial

✓ computed
SASA (unbound) 620.6Ų
Total solvent-accessible surface area of free ligand
BSA total 471.2Ų
Buried surface area upon binding
BSA apolar 397.1Ų
Hydrophobic contacts buried
BSA polar 74.1Ų
Polar contacts buried
Fraction buried 75.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2247.5Ų
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 756.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)