FAIRMol

OHD_TB2022_22

Pose ID 7500 Compound 1005 Pose 48

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 OHD_TB2022_22
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 high Native strong SASA done
Strain ΔE
22.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.71, H-bond role recall 0.60
Burial
72%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
2 protein-contact clashes 36% of hydrophobic surface appears solvent-exposed (8/22 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 (-0.884 kcal/mol/HA) ✓ Good fit quality (FQ -8.61) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ High strain energy (22.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-27.391
kcal/mol
LE
-0.884
kcal/mol/HA
Fit Quality
-8.61
FQ (Leeson)
HAC
31
heavy atoms
MW
418
Da
LogP
1.60
cLogP
Strain ΔE
22.8 kcal/mol
SASA buried
72%
Lipo contact
80% BSA apolar/total
SASA unbound
724 Ų
Apolar buried
419 Ų

Interaction summary

HB 12 HY 8 PI 3 CLASH 2 ⚠ Exposure 36%

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
⚠️Partial hydrophobic solvent exposure
36% of hydrophobic surface appears solvent-exposed (8/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22 Buried (contacted) 14 Exposed 8 LogP 1.6 H-bonds 12
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank4.662Score-27.391
Inter norm-0.912Intra norm0.029
Top1000noExcludedno
Contacts20H-bonds12
Artifact reasongeometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 22.8
Residues
ALA102 ARG140 ARG144 ASN106 HIS105 HIS141 MET101 TYR97 ARG116 ARG46 ASP13 CYS72 GLY73 GLY77 HIS14 ILE15 ILE76 MET78 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 overlap15Native recall0.94
Jaccard0.71RMSD-
HB strict6Strict recall0.50
HB same residue+role6HB role recall0.60
HB same residue7HB residue recall0.70

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
71 1.1759533906402064 -1.22786 -32.6251 8 18 0 0.00 0.00 - no Open
54 1.1778610915356442 -0.81352 -19.4244 5 17 0 0.00 0.00 - no Open
71 1.3825379105424664 -1.01868 -27.8464 8 22 0 0.00 0.00 - no Open
60 1.4227548049252554 -1.01128 -28.6914 7 21 0 0.00 0.00 - no Open
61 1.7842339039670483 -1.27976 -33.3386 10 17 0 0.00 0.00 - no Open
38 2.126142591967099 -1.19299 -35.0453 6 13 0 0.00 0.00 - no Open
53 2.190687321645587 -0.904928 -26.0653 11 19 0 0.00 0.00 - no Open
53 2.472479417561934 -1.00203 -26.5687 7 14 0 0.00 0.00 - no Open
67 2.6760790575527027 -0.781912 -21.9531 8 17 0 0.00 0.00 - no Open
45 3.2910631889048396 -0.758947 -22.1326 4 16 0 0.00 0.00 - no Open
69 3.363591324814485 -0.834928 -21.868 8 19 0 0.00 0.00 - no Open
57 4.092520790999872 -0.859113 -19.9507 4 16 0 0.00 0.00 - no Open
48 4.661712050862162 -0.912308 -27.3911 12 20 15 0.94 0.60 - 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 -27.391kcal/mol
Ligand efficiency (LE) -0.8836kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.608
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 418.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.60
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 23.14kcal/mol
Minimised FF energy 0.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 724.4Ų
Total solvent-accessible surface area of free ligand
BSA total 522.6Ų
Buried surface area upon binding
BSA apolar 419.1Ų
Hydrophobic contacts buried
BSA polar 103.5Ų
Polar contacts buried
Fraction buried 72.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2268.4Ų
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 792.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)