FAIRMol

OHD_TB2021_21

Pose ID 13593 Compound 2935 Pose 35

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_TB2021_21
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
61.6 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.56
Burial
69%
Hydrophobic fit
74%
Reason: strain 61.6 kcal/mol
strain ΔE 61.6 kcal/mol 4 protein-contact clashes 4 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.501 kcal/mol/HA) ✓ Good fit quality (FQ -4.73) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (61.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-14.039
kcal/mol
LE
-0.501
kcal/mol/HA
Fit Quality
-4.73
FQ (Leeson)
HAC
28
heavy atoms
MW
405
Da
LogP
2.66
cLogP
Final rank
2.6283
rank score
Inter norm
-0.869
normalised
Contacts
15
H-bonds 10
Strain ΔE
61.6 kcal/mol
SASA buried
69%
Lipo contact
74% BSA apolar/total
SASA unbound
654 Ų
Apolar buried
332 Ų

Interaction summary

HBD 1 HBA 6 HY 3 PI 3 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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 overlap13Native recall0.93
Jaccard0.81RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.56
HB same residue5HB residue recall0.62

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
59 0.41201140335404685 -1.15559 -31.5936 10 15 0 0.00 0.00 - no Open
49 2.0292142834745297 -0.915886 -21.3522 6 20 0 0.00 0.00 - no Open
35 2.6283299162829468 -0.869185 -14.0385 10 15 13 0.93 0.56 - no Current
47 3.4905759248111257 -1.07919 -20.4944 6 22 0 0.00 0.00 - no Open
57 4.819437786996728 -0.834728 -19.2545 13 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 -14.039kcal/mol
Ligand efficiency (LE) -0.5014kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.733
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 405.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.66
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 61.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 64.52kcal/mol
Minimised FF energy 2.89kcal/mol

SASA & burial

✓ computed
SASA (unbound) 653.8Ų
Total solvent-accessible surface area of free ligand
BSA total 451.1Ų
Buried surface area upon binding
BSA apolar 332.4Ų
Hydrophobic contacts buried
BSA polar 118.7Ų
Polar contacts buried
Fraction buried 69.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2235.6Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 737.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)