FAIRMol

Z56905026

Pose ID 1245 Compound 964 Pose 567

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
T02
Human DHFR Human
Ligand Z56905026
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
44.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.62, Jaccard 0.46, H-bond role recall 0.20
Burial
94%
Hydrophobic fit
74%
Reason: strain 44.1 kcal/mol
strain ΔE 44.1 kcal/mol 3 protein-contact clashes 3 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 ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.954 kcal/mol/HA) ✓ Good fit quality (FQ -8.79) ✓ Good H-bonds (4 bonds) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (44.1 kcal/mol) ✗ Geometry warnings
Score
-24.805
kcal/mol
LE
-0.954
kcal/mol/HA
Fit Quality
-8.79
FQ (Leeson)
HAC
26
heavy atoms
MW
376
Da
LogP
0.44
cLogP
Final rank
2.7646
rank score
Inter norm
-1.098
normalised
Contacts
20
H-bonds 8
Strain ΔE
44.1 kcal/mol
SASA buried
94%
Lipo contact
74% BSA apolar/total
SASA unbound
612 Ų
Apolar buried
426 Ų

Interaction summary

HBD 2 HBA 2 HY 11 PI 1 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name5SD8Contacts21
PoseOpen native poseHB0
IFP residues
ALA10 ASN65 ASP22 GLN36 GLU31 GLY117 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9
Current overlap13Native recall0.62
Jaccard0.46RMSD-
HB strict0Strict recall0.00
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

Protein summary

200 residues
Protein targetT02Atoms3128
Residues200Chains2
Residue summaryLYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

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:NAP201

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
554 1.1634603475701728 -1.11522 -28.0629 8 18 0 0.00 0.00 - no Open
548 1.3240072850088074 -0.975344 -21.3145 8 18 0 0.00 0.00 - no Open
567 2.7646106793291505 -1.09795 -24.8055 8 20 13 0.62 0.20 - 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 -24.805kcal/mol
Ligand efficiency (LE) -0.9541kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.790
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 376.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.44
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 44.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 98.59kcal/mol
Minimised FF energy 54.54kcal/mol

SASA & burial

✓ computed
SASA (unbound) 612.1Ų
Total solvent-accessible surface area of free ligand
BSA total 577.2Ų
Buried surface area upon binding
BSA apolar 426.0Ų
Hydrophobic contacts buried
BSA polar 151.1Ų
Polar contacts buried
Fraction buried 94.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1514.2Ų
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 1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 624.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)