FAIRMol

Z19351911

Pose ID 8114 Compound 1327 Pose 662

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
T12
T. brucei R5P T. brucei
Ligand Z19351911
PDB6FXS↗

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
32.3 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.94, Jaccard 0.83, H-bond role recall 0.70
Burial
71%
Hydrophobic fit
65%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 47% of hydrophobic surface appears solvent-exposed (8/17 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 (-1.021 kcal/mol/HA) ✓ Good fit quality (FQ -9.63) ✓ Strong H-bond network (15 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Very high strain energy (32.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-28.578
kcal/mol
LE
-1.021
kcal/mol/HA
Fit Quality
-9.63
FQ (Leeson)
HAC
28
heavy atoms
MW
402
Da
LogP
1.69
cLogP
Strain ΔE
32.3 kcal/mol
SASA buried
71%
Lipo contact
65% BSA apolar/total
SASA unbound
679 Ų
Apolar buried
312 Ų

Interaction summary

HB 15 HY 9 PI 4 CLASH 5 ⚠ Exposure 47%
⚠️Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17 Buried (contacted) 9 Exposed 8 LogP 1.69 H-bonds 15
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank4.156Score-28.578
Inter norm-1.038Intra norm0.017
Top1000noExcludedno
Contacts17H-bonds15
Artifact reasongeometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.3
Residues
ARG140 ARG144 ASN106 HIS105 HIS141 MET101 ARG46 ASP13 CYS72 GLY73 GLY77 HIS14 ILE15 ILE76 MET78 SER74 TYR49

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:CSD72

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap15Native recall0.94
Jaccard0.83RMSD-
HB strict8Strict recall0.67
HB same residue+role7HB role recall0.70
HB same residue8HB residue recall0.80

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
662 2.716970984984871 -0.977747 -26.6192 4 15 0 0.00 0.00 - no Open
668 3.594572209745617 -0.758989 -18.5622 7 11 0 0.00 0.00 - no Open
662 4.155870107544533 -1.03776 -28.5784 15 17 15 0.94 0.70 - 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 -28.578kcal/mol
Ligand efficiency (LE) -1.0207kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.635
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 402.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.69
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -14.99kcal/mol
Minimised FF energy -47.33kcal/mol

SASA & burial

✓ computed
SASA (unbound) 679.4Ų
Total solvent-accessible surface area of free ligand
BSA total 482.7Ų
Buried surface area upon binding
BSA apolar 311.6Ų
Hydrophobic contacts buried
BSA polar 171.1Ų
Polar contacts buried
Fraction buried 71.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2160.4Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 784.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)