FAIRMol

Z235511374

Pose ID 14081 Compound 13 Pose 523

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 Z235511374
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
19.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.71, Jaccard 0.56, H-bond role recall 0.44
Burial
73%
Hydrophobic fit
71%
Reason: no major geometry red flags detected
1 protein-contact clashes 47% of hydrophobic surface appears solvent-exposed (7/15 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 (-1.116 kcal/mol/HA) ✓ Good fit quality (FQ -9.69) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ Moderate strain (19.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Internal clashes (8)
Score
-24.551
kcal/mol
LE
-1.116
kcal/mol/HA
Fit Quality
-9.69
FQ (Leeson)
HAC
22
heavy atoms
MW
331
Da
LogP
3.44
cLogP
Strain ΔE
19.8 kcal/mol
SASA buried
73%
Lipo contact
71% BSA apolar/total
SASA unbound
558 Ų
Apolar buried
287 Ų

Interaction summary

HB 11 HY 9 PI 2 CLASH 1 ⚠ Exposure 46%
⚠️Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (7/15 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 15 Buried (contacted) 8 Exposed 7 LogP 3.44 H-bonds 11
Exposed fragments: phenyl (4/5 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank0.743Score-24.551
Inter norm-1.131Intra norm0.015
Top1000noExcludedno
Contacts14H-bonds11
Artifact reasongeometry warning; 8 clashes; 5 protein contact clashes
Residues
ASN103 HIS102 MET98 TYR94 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 ILE73 PRO12 SER71 TYR46

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

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 overlap10Native recall0.71
Jaccard0.56RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
498 0.277110928238548 -1.1663 -24.1398 5 15 0 0.00 0.00 - no Open
543 0.2814085707376848 -1.28181 -23.8629 6 18 0 0.00 0.00 - no Open
497 0.3261405134134158 -1.12693 -25.036 1 16 0 0.00 0.00 - no Open
523 0.7425493178553388 -1.13066 -24.5514 11 14 10 0.71 0.44 - no Current
523 1.118607833921333 -1.20811 -22.5833 5 14 0 0.00 0.00 - no Open
510 1.3649241206005485 -1.15 -20.093 5 15 0 0.00 0.00 - no Open
488 1.4922564307741122 -1.4707 -26.2212 7 19 0 0.00 0.00 - no Open
560 1.7657177566461795 -1.1595 -25.6991 7 16 0 0.00 0.00 - no Open
505 2.3175673752518597 -0.992997 -20.4526 5 11 0 0.00 0.00 - no Open
482 2.392174964889073 -1.5365 -31.914 7 15 0 0.00 0.00 - no Open
502 2.4832411156841925 -1.46125 -30.4633 8 16 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 -24.551kcal/mol
Ligand efficiency (LE) -1.1160kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.689
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 331.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.44
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 7.49kcal/mol
Minimised FF energy -12.31kcal/mol

SASA & burial

✓ computed
SASA (unbound) 557.9Ų
Total solvent-accessible surface area of free ligand
BSA total 405.7Ų
Buried surface area upon binding
BSA apolar 287.2Ų
Hydrophobic contacts buried
BSA polar 118.5Ų
Polar contacts buried
Fraction buried 72.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2094.5Ų
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 769.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)