FAIRMol

Z45676442

Pose ID 1164 Compound 914 Pose 486

DB SELECTIONDocking 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 Z45676442
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
34.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.52, Jaccard 0.46, H-bond role recall 0.00
Burial
79%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.379
ADMET + ECO + DL
ADMETscore (GDS)
0.381
absorption · distr. · metab.
DLscore
0.432
drug-likeness
P(SAFE)
0.49
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.798 kcal/mol/HA) ✓ Good fit quality (FQ -7.62) ✓ Good H-bonds (3 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Very high strain energy (34.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-23.150
kcal/mol
LE
-0.798
kcal/mol/HA
Fit Quality
-7.62
FQ (Leeson)
HAC
29
heavy atoms
MW
410
Da
LogP
4.63
cLogP
Final rank
2.2643
rank score
Inter norm
-0.892
normalised
Contacts
14
H-bonds 3
Strain ΔE
34.1 kcal/mol
SASA buried
79%
Lipo contact
83% BSA apolar/total
SASA unbound
682 Ų
Apolar buried
449 Ų

Interaction summary

HBD 1 HBA 2 HY 8 PI 3 CLASH 3

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.
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 overlap11Native recall0.52
Jaccard0.46RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
486 2.2643234977159934 -0.891603 -23.1502 3 14 11 0.52 0.00 - no Current
418 2.9395177241522035 -0.985511 -29.3215 9 19 0 0.00 0.00 - no Open
406 4.358746489442853 -0.830209 -21.8179 9 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 -23.150kcal/mol
Ligand efficiency (LE) -0.7983kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.620
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 410.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.63
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 34.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 33.31kcal/mol
Minimised FF energy -0.81kcal/mol

SASA & burial

✓ computed
SASA (unbound) 681.8Ų
Total solvent-accessible surface area of free ligand
BSA total 541.3Ų
Buried surface area upon binding
BSA apolar 449.3Ų
Hydrophobic contacts buried
BSA polar 92.0Ų
Polar contacts buried
Fraction buried 79.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1660.8Ų
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 1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 596.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)