FAIRMol

OHD_Leishmania_97

Pose ID 13562 Compound 5364 Pose 4

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_Leishmania_97
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
Likely artefact or unreliable pose
Binding strong Geometry high Native strong SASA done
Strain ΔE
23.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.74, H-bond role recall 0.67
Burial
69%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
vB — Very bioaccumulative (BCF>5000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High Ames Clear DILI Risk
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.722 kcal/mol/HA) ✓ Good fit quality (FQ -7.16) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ High strain energy (23.9 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (15)
Score
-23.812
kcal/mol
LE
-0.722
kcal/mol/HA
Fit Quality
-7.16
FQ (Leeson)
HAC
33
heavy atoms
MW
481
Da
LogP
6.28
cLogP
Final rank
1.7498
rank score
Inter norm
-0.807
normalised
Contacts
19
H-bonds 8
Strain ΔE
23.9 kcal/mol
SASA buried
69%
Lipo contact
83% BSA apolar/total
SASA unbound
709 Ų
Apolar buried
410 Ų

Interaction summary

HBD 1 HBA 5 HY 4 PI 5 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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: permissive.
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 strict7Strict recall0.58
HB same residue+role6HB role recall0.67
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
4 1.7497599588807147 -0.807041 -23.8122 8 19 14 1.00 0.67 - 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 -23.812kcal/mol
Ligand efficiency (LE) -0.7216kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.159
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 481.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.28
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 34.05kcal/mol
Minimised FF energy 10.19kcal/mol

SASA & burial

✓ computed
SASA (unbound) 709.1Ų
Total solvent-accessible surface area of free ligand
BSA total 491.9Ų
Buried surface area upon binding
BSA apolar 409.6Ų
Hydrophobic contacts buried
BSA polar 82.3Ų
Polar contacts buried
Fraction buried 69.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2264.1Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 844.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)