FAIRMol

Z27873696

Pose ID 3835 Compound 1398 Pose 449

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
T06
T. brucei DHFR T. brucei
Ligand Z27873696
PDB8RHT↗

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 medium Native strong SASA done
Strain ΔE
33.3 kcal/mol
Protein clashes
0
Internal clashes
1
Native overlap
contact recall 0.76, Jaccard 0.64, H-bond role recall 0.00
Burial
94%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>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 (-0.859 kcal/mol/HA) ✓ Good fit quality (FQ -8.36) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Very high strain energy (33.3 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-26.615
kcal/mol
LE
-0.859
kcal/mol/HA
Fit Quality
-8.36
FQ (Leeson)
HAC
31
heavy atoms
MW
472
Da
LogP
2.16
cLogP
Final rank
0.9543
rank score
Inter norm
-0.806
normalised
Contacts
20
H-bonds 4
Strain ΔE
33.3 kcal/mol
SASA buried
94%
Lipo contact
76% BSA apolar/total
SASA unbound
702 Ų
Apolar buried
496 Ų

Interaction summary

HB 0 HY 9 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
No hbd/hba · h-bonds (geometric) detected for this pose.

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.
Name8RHTContacts21
PoseOpen native poseHB0
IFP residues
ALA34 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 SER89 THR184 THR86 TRP49 TYR166 TYR57 VAL32 VAL33
Current overlap16Native recall0.76
Jaccard0.64RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

223 residues
Protein targetT06Atoms3452
Residues223Chains1
Residue summaryARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
449 0.9543235955270444 -0.805705 -26.6154 4 20 16 0.76 0.00 - no Current
477 1.999555085717567 -0.6289 -18.9999 6 11 0 0.00 0.00 - no Open
491 3.364629749418482 -0.902193 -30.345 4 13 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 -26.615kcal/mol
Ligand efficiency (LE) -0.8586kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.364
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 471.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.16
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 92.73kcal/mol
Minimised FF energy 59.39kcal/mol

SASA & burial

✓ computed
SASA (unbound) 701.8Ų
Total solvent-accessible surface area of free ligand
BSA total 656.8Ų
Buried surface area upon binding
BSA apolar 496.3Ų
Hydrophobic contacts buried
BSA polar 160.5Ų
Polar contacts buried
Fraction buried 93.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1771.9Ų
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 1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 578.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)