FAIRMol

Z1521554012

Pose ID 7996 Compound 1451 Pose 544

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 Z1521554012
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
28.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.70
Burial
76%
Hydrophobic fit
55%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.804 kcal/mol/HA) ✓ Good fit quality (FQ -7.59) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (76% SASA buried) ✗ High strain energy (28.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-22.516
kcal/mol
LE
-0.804
kcal/mol/HA
Fit Quality
-7.59
FQ (Leeson)
HAC
28
heavy atoms
MW
398
Da
LogP
3.70
cLogP
Final rank
5.1377
rank score
Inter norm
-0.988
normalised
Contacts
17
H-bonds 16
Strain ΔE
28.8 kcal/mol
SASA buried
76%
Lipo contact
55% BSA apolar/total
SASA unbound
638 Ų
Apolar buried
266 Ų

Interaction summary

HBD 2 HBA 10 HY 3 PI 3 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 9.

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: permissive.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap16Native recall1.00
Jaccard0.94RMSD-
HB strict9Strict recall0.75
HB same residue+role7HB role recall0.70
HB same residue8HB residue recall0.80

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
541 1.1756627018338413 -1.07597 -27.1024 8 11 0 0.00 0.00 - no Open
549 2.1077041195670354 -0.929171 -24.9126 3 15 0 0.00 0.00 - no Open
577 2.689294324477287 -0.751854 -19.032 5 13 0 0.00 0.00 - no Open
576 3.045521506689257 -0.880563 -22.2631 5 13 0 0.00 0.00 - no Open
571 3.7610343430078648 -1.06427 -28.8526 14 18 0 0.00 0.00 - no Open
572 4.364803537312127 -0.889484 -23.7896 6 14 0 0.00 0.00 - no Open
563 4.520953703473275 -0.951393 -24.1315 3 14 0 0.00 0.00 - no Open
544 5.1376893518949105 -0.987943 -22.5162 16 17 16 1.00 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 -22.516kcal/mol
Ligand efficiency (LE) -0.8042kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.591
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 398.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.70
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 71.44kcal/mol
Minimised FF energy 42.63kcal/mol

SASA & burial

✓ computed
SASA (unbound) 638.4Ų
Total solvent-accessible surface area of free ligand
BSA total 485.5Ų
Buried surface area upon binding
BSA apolar 266.5Ų
Hydrophobic contacts buried
BSA polar 219.0Ų
Polar contacts buried
Fraction buried 76.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 54.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2084.6Ų
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 782.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)