FAIRMol

OHD_ACDS_23

Pose ID 14234 Compound 2550 Pose 676

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
T21
T. cruzi R5P T. cruzi
Ligand OHD_ACDS_23
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
7.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.74, H-bond role recall 0.33
Burial
86%
Hydrophobic fit
97%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.3 kcal/mol) ✓ Excellent LE (-1.258 kcal/mol/HA) ✓ Good fit quality (FQ -10.73) ✓ Good H-bonds (4 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (97%) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-26.427
kcal/mol
LE
-1.258
kcal/mol/HA
Fit Quality
-10.73
FQ (Leeson)
HAC
21
heavy atoms
MW
276
Da
LogP
3.02
cLogP
Final rank
2.6148
rank score
Inter norm
-1.311
normalised
Contacts
19
H-bonds 4
Strain ΔE
7.3 kcal/mol
SASA buried
86%
Lipo contact
97% BSA apolar/total
SASA unbound
513 Ų
Apolar buried
423 Ų

Interaction summary

HBD 3 HBA 1 HY 5 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap14Native recall1.00
Jaccard0.74RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
HB same residue2HB residue recall0.25

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
661 1.3301225924586448 -1.53409 -29.212 3 14 0 0.00 0.00 - no Open
669 1.5700738045781129 -1.13597 -17.9714 6 17 0 0.00 0.00 - no Open
657 1.577400629558791 -1.10426 -22.553 5 11 0 0.00 0.00 - no Open
675 2.2225127768025614 -0.945388 -20.0759 4 11 0 0.00 0.00 - no Open
676 2.614827992980293 -1.31059 -26.4268 4 19 14 1.00 0.33 - 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 -26.427kcal/mol
Ligand efficiency (LE) -1.2584kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.734
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 276.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.02
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 7.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 54.93kcal/mol
Minimised FF energy 47.60kcal/mol

SASA & burial

✓ computed
SASA (unbound) 512.5Ų
Total solvent-accessible surface area of free ligand
BSA total 438.3Ų
Buried surface area upon binding
BSA apolar 423.4Ų
Hydrophobic contacts buried
BSA polar 14.9Ų
Polar contacts buried
Fraction buried 85.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 96.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2229.4Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 750.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)