FAIRMol

ulfkktlib_2003

Pose ID 1596 Compound 1261 Pose 241

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
T03
L. major DHFR L. major
Ligand ulfkktlib_2003

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
26.1 kcal/mol
Protein clashes
0
Internal clashes
12
Native overlap
contact recall 0.70, Jaccard 0.64, H-bond role recall 0.20
Burial
90%
Hydrophobic fit
78%
Reason: 12 internal clashes
12 intramolecular clashes
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 Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.713 kcal/mol/HA) ✓ Good fit quality (FQ -6.80) ✓ Good H-bonds (3 bonds) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ High strain energy (26.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-20.662
kcal/mol
LE
-0.713
kcal/mol/HA
Fit Quality
-6.80
FQ (Leeson)
HAC
29
heavy atoms
MW
415
Da
LogP
1.82
cLogP
Final rank
2.2220
rank score
Inter norm
-0.946
normalised
Contacts
16
H-bonds 3
Strain ΔE
26.1 kcal/mol
SASA buried
90%
Lipo contact
78% BSA apolar/total
SASA unbound
666 Ų
Apolar buried
468 Ų

Interaction summary

HBD 1 HBA 2 HY 8 PI 3 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts20
PoseOpen native poseHB0
IFP residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap14Native recall0.70
Jaccard0.64RMSD-
HB strict2Strict recall0.29
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

Protein summary

225 residues
Protein targetT03Atoms3428
Residues225Chains2
Residue summaryLEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; 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
241 2.2219735437012296 -0.945968 -20.6619 3 16 14 0.70 0.20 - no Current
181 2.7235396573830704 -0.956902 -25.547 9 15 0 0.00 0.00 - no Open
135 4.746875920289611 -0.95143 -28.8085 9 18 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 -20.662kcal/mol
Ligand efficiency (LE) -0.7125kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.801
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 415.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.82
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 51.89kcal/mol
Minimised FF energy 25.80kcal/mol

SASA & burial

✓ computed
SASA (unbound) 665.7Ų
Total solvent-accessible surface area of free ligand
BSA total 597.5Ų
Buried surface area upon binding
BSA apolar 468.1Ų
Hydrophobic contacts buried
BSA polar 129.4Ų
Polar contacts buried
Fraction buried 89.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1549.8Ų
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 1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 790.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)