FAIRMol

CKP-28

Pose ID 7044 Compound 2649 Pose 270

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
T11
L. infantum SIR2 L. infantum
Ligand CKP-28

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
12.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.61, Jaccard 0.42, H-bond role recall 0.00
Burial
94%
Hydrophobic fit
97%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.024 kcal/mol/HA) ✓ Good fit quality (FQ -9.04) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (97%) ✗ Moderate strain (12.2 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (10)
Score
-23.548
kcal/mol
LE
-1.024
kcal/mol/HA
Fit Quality
-9.04
FQ (Leeson)
HAC
23
heavy atoms
MW
300
Da
LogP
3.75
cLogP
Strain ΔE
12.2 kcal/mol
SASA buried
94%
Lipo contact
97% BSA apolar/total
SASA unbound
578 Ų
Apolar buried
525 Ų

Interaction summary

HB 2 HY 24 PI 6 CLASH 2

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 rank0.747Score-23.548
Inter norm-1.099Intra norm0.075
Top1000noExcludedno
Contacts19H-bonds2
Artifact reasongeometry warning; 10 clashes; 4 protein contact clashes
Residues
ALA40 ASN125 ASP127 GLN124 GLU192 GLY191 HIS144 ILE126 ILE48 LEU194 LEU93 LEU95 PHE189 PHE190 PHE51 PHE74 VAL187 VAL188 VAL221

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap11Native recall0.61
Jaccard0.42RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
276 -0.13976627593331645 -1.47676 -33.8684 7 13 0 0.00 0.00 - no Open
266 -0.1272805151622386 -1.43749 -33.0386 7 13 0 0.00 0.00 - no Open
291 0.5901992826957818 -0.955457 -20.9268 6 14 0 0.00 0.00 - no Open
270 0.7471206776409113 -1.09931 -23.5478 2 19 11 0.61 0.00 - no Current
316 1.8816462000984255 -1.05627 -24.1642 4 14 0 0.00 0.00 - no Open
212 2.886404467202735 -1.21041 -25.7311 5 21 0 0.00 0.00 - no Open
366 3.3581943353758192 -0.985005 -21.6018 5 15 0 0.00 0.00 - no Open
264 5.09030891194505 -1.02523 -22.5298 4 16 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -23.548kcal/mol
Ligand efficiency (LE) -1.0238kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.036
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 300.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.75
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 66.69kcal/mol
Minimised FF energy 54.47kcal/mol

SASA & burial

✓ computed
SASA (unbound) 578.4Ų
Total solvent-accessible surface area of free ligand
BSA total 540.7Ų
Buried surface area upon binding
BSA apolar 525.5Ų
Hydrophobic contacts buried
BSA polar 15.2Ų
Polar contacts buried
Fraction buried 93.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 97.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1998.1Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 943.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)