FAIRMol

OHD_ACDS_24

Pose ID 14235 Compound 2848 Pose 677

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_24
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
7.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.70, H-bond role recall 0.33
Burial
84%
Hydrophobic fit
97%
Reason: no major geometry red flags detected
2 protein-contact 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 ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.7 kcal/mol) ✓ Excellent LE (-1.074 kcal/mol/HA) ✓ Good fit quality (FQ -9.48) ✓ Good H-bonds (4 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (97%) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.698
kcal/mol
LE
-1.074
kcal/mol/HA
Fit Quality
-9.48
FQ (Leeson)
HAC
23
heavy atoms
MW
312
Da
LogP
3.30
cLogP
Final rank
1.7575
rank score
Inter norm
-1.126
normalised
Contacts
20
H-bonds 4
Strain ΔE
7.7 kcal/mol
SASA buried
84%
Lipo contact
97% BSA apolar/total
SASA unbound
531 Ų
Apolar buried
432 Ų

Interaction summary

HBD 3 HBA 1 HY 5 PI 3 CLASH 2

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
Jaccard0.70RMSD-
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
672 1.4128924653023969 -1.43627 -30.3632 3 15 0 0.00 0.00 - no Open
677 1.7575332342621461 -1.12636 -24.6981 4 20 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 -24.698kcal/mol
Ligand efficiency (LE) -1.0738kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.477
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 312.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.30
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 7.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 62.22kcal/mol
Minimised FF energy 54.55kcal/mol

SASA & burial

✓ computed
SASA (unbound) 530.9Ų
Total solvent-accessible surface area of free ligand
BSA total 446.9Ų
Buried surface area upon binding
BSA apolar 432.1Ų
Hydrophobic contacts buried
BSA polar 14.7Ų
Polar contacts buried
Fraction buried 84.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 96.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2210.4Ų
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 787.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)