FAIRMol

OHD_ACDS_27

Pose ID 8803 Compound 232 Pose 673

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand OHD_ACDS_27
PDB1F3T↗

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
14.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.63, Jaccard 0.46, H-bond role recall 0.00
Burial
82%
Hydrophobic fit
98%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.074 kcal/mol/HA) ✓ Good fit quality (FQ -9.48) ✓ Good H-bonds (3 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (98%) ✗ Moderate strain (14.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-24.709
kcal/mol
LE
-1.074
kcal/mol/HA
Fit Quality
-9.48
FQ (Leeson)
HAC
23
heavy atoms
MW
528
Da
LogP
4.23
cLogP
Final rank
2.6181
rank score
Inter norm
-1.243
normalised
Contacts
19
H-bonds 5
Strain ΔE
14.2 kcal/mol
SASA buried
82%
Lipo contact
98% BSA apolar/total
SASA unbound
578 Ų
Apolar buried
464 Ų

Interaction summary

HBD 3 HY 3 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

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.
Name1F3TContacts19
PoseOpen native poseHB0
IFP residues
ALA111 ALA67 ARG154 ARG277 ASP332 ASP88 CYS70 GLU274 GLY236 GLY237 GLY276 HIS197 LYS69 PHE238 PRO275 SER200 TYR278 TYR331 TYR389
Current overlap12Native recall0.63
Jaccard0.46RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

411 residues
Protein targetT13Atoms6340
Residues411Chains1
Residue summaryVAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
675 0.08932108552118626 -1.53139 -33.7137 3 15 0 0.00 0.00 - no Open
671 1.4623494220460063 -1.20535 -27.015 3 18 0 0.00 0.00 - no Open
670 1.4838971022548233 -1.01085 -19.596 1 19 0 0.00 0.00 - no Open
660 1.5296363297884992 -1.24398 -27.7842 3 17 0 0.00 0.00 - no Open
659 1.6127658204479765 -1.16325 -26.2443 2 19 0 0.00 0.00 - no Open
668 1.813401811970726 -1.08305 -23.0344 3 13 0 0.00 0.00 - no Open
673 2.618099765994593 -1.24331 -24.7088 5 19 12 0.63 0.00 - no Current
677 2.650135671650861 -0.972587 -21.0295 4 11 0 0.00 0.00 - no Open
659 2.7068022141827996 -1.03337 -23.1766 3 12 0 0.00 0.00 - no Open
670 3.068566625982152 -1.0102 -22.9013 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 -24.709kcal/mol
Ligand efficiency (LE) -1.0743kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.482
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 528.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.23
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 61.65kcal/mol
Minimised FF energy 47.49kcal/mol

SASA & burial

✓ computed
SASA (unbound) 578.0Ų
Total solvent-accessible surface area of free ligand
BSA total 476.0Ų
Buried surface area upon binding
BSA apolar 464.1Ų
Hydrophobic contacts buried
BSA polar 11.9Ų
Polar contacts buried
Fraction buried 82.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 97.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2602.6Ų
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 3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1424.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)