FAIRMol

Z49891479

Pose ID 7884 Compound 2357 Pose 432

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
T12
T. brucei R5P T. brucei
Ligand Z49891479
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
29.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.81, Jaccard 0.65, H-bond role recall 0.40
Burial
83%
Hydrophobic fit
71%
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 (-1.121 kcal/mol/HA) ✓ Good fit quality (FQ -10.04) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ High strain energy (29.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-26.895
kcal/mol
LE
-1.121
kcal/mol/HA
Fit Quality
-10.04
FQ (Leeson)
HAC
24
heavy atoms
MW
340
Da
LogP
3.34
cLogP
Strain ΔE
29.8 kcal/mol
SASA buried
83%
Lipo contact
71% BSA apolar/total
SASA unbound
566 Ų
Apolar buried
336 Ų

Interaction summary

HB 7 HY 11 PI 5 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 rank3.482Score-26.895
Inter norm-1.142Intra norm0.021
Top1000noExcludedno
Contacts17H-bonds7
Artifact reasongeometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 29.8
Residues
ARG140 ARG144 ASN106 GLN104 HIS105 HIS141 MET101 TYR97 ARG116 ASP13 CYS72 GLY73 GLY77 HIS14 ILE15 SER74 TYR49

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 overlap13Native recall0.81
Jaccard0.65RMSD-
HB strict3Strict recall0.25
HB same residue+role4HB role recall0.40
HB same residue4HB residue recall0.40

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
427 0.1637210485937671 -0.972095 -17.9721 1 14 0 0.00 0.00 - no Open
448 2.1011499600434522 -1.32189 -26.4874 6 16 0 0.00 0.00 - no Open
432 3.481521830671832 -1.14179 -26.8947 7 17 13 0.81 0.40 - 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 -26.895kcal/mol
Ligand efficiency (LE) -1.1206kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.043
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 340.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.34
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 75.49kcal/mol
Minimised FF energy 45.72kcal/mol

SASA & burial

✓ computed
SASA (unbound) 565.8Ų
Total solvent-accessible surface area of free ligand
BSA total 471.9Ų
Buried surface area upon binding
BSA apolar 336.0Ų
Hydrophobic contacts buried
BSA polar 136.0Ų
Polar contacts buried
Fraction buried 83.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2109.9Ų
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 767.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)