FAIRMol

Z18551701

Pose ID 8111 Compound 345 Pose 659

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 Z18551701
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
36.7 kcal/mol
Protein clashes
8
Internal clashes
8
Native overlap
contact recall 0.81, Jaccard 0.68, H-bond role recall 0.40
Burial
77%
Hydrophobic fit
63%
Reason: 1 severe internal clashes, 8 internal clashes
1 severe internal clashes 8 protein-contact clashes 8 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.806 kcal/mol/HA) ✓ Good fit quality (FQ -7.85) ✓ Good H-bonds (4 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (63%) ✗ Very high strain energy (36.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-24.989
kcal/mol
LE
-0.806
kcal/mol/HA
Fit Quality
-7.85
FQ (Leeson)
HAC
31
heavy atoms
MW
498
Da
LogP
4.09
cLogP
Final rank
5.1423
rank score
Inter norm
-0.876
normalised
Contacts
16
H-bonds 10
Strain ΔE
36.7 kcal/mol
SASA buried
77%
Lipo contact
63% BSA apolar/total
SASA unbound
682 Ų
Apolar buried
332 Ų

Interaction summary

HBA 4 HY 5 PI 2 CLASH 8 Severe 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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
Jaccard0.68RMSD-
HB strict6Strict recall0.50
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
660 0.5295804964357603 -0.996473 -27.6652 2 20 0 0.00 0.00 - no Open
650 1.0837521999406954 -0.860182 -25.7656 1 18 0 0.00 0.00 - no Open
647 1.1057279554427575 -0.82458 -22.7668 3 18 0 0.00 0.00 - no Open
670 1.9655946151535648 -0.997941 -23.1066 5 19 0 0.00 0.00 - no Open
641 2.067400124768355 -0.847561 -27.4139 1 19 0 0.00 0.00 - no Open
665 2.3541405331674663 -0.636352 -16.7251 6 13 0 0.00 0.00 - no Open
659 2.467759077605822 -0.750771 -19.8725 6 12 0 0.00 0.00 - no Open
671 3.368417260105743 -0.961077 -24.6186 9 19 0 0.00 0.00 - no Open
659 5.142259304440157 -0.87636 -24.9893 10 16 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 -24.989kcal/mol
Ligand efficiency (LE) -0.8061kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.853
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 498.1Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.09
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 31.30kcal/mol
Minimised FF energy -5.43kcal/mol

SASA & burial

✓ computed
SASA (unbound) 682.1Ų
Total solvent-accessible surface area of free ligand
BSA total 525.4Ų
Buried surface area upon binding
BSA apolar 332.4Ų
Hydrophobic contacts buried
BSA polar 193.0Ų
Polar contacts buried
Fraction buried 77.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 63.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2138.7Ų
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 781.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)