FAIRMol

Z234853480

Pose ID 5900 Compound 2652 Pose 482

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
T09
L. major DHFR-TS L. major
Ligand Z234853480

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 mixed SASA done
Strain ΔE
12.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.48, Jaccard 0.38, H-bond role recall 0.17
Burial
93%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.485
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.483
ADMET + ECO + DL
ADMETscore (GDS)
0.510
absorption · distr. · metab.
DLscore
0.435
drug-likeness
P(SAFE)
0.61
GDS classification
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.502 kcal/mol/HA) ✓ Good fit quality (FQ -11.44) ✓ Good H-bonds (4 bonds) ✓ Deep burial (93% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Moderate strain (12.3 kcal/mol) ✗ Geometry warnings
Score
-24.036
kcal/mol
LE
-1.502
kcal/mol/HA
Fit Quality
-11.44
FQ (Leeson)
HAC
16
heavy atoms
MW
234
Da
LogP
2.07
cLogP
Final rank
0.9817
rank score
Inter norm
-1.653
normalised
Contacts
15
H-bonds 8
Strain ΔE
12.3 kcal/mol
SASA buried
93%
Lipo contact
70% BSA apolar/total
SASA unbound
428 Ų
Apolar buried
278 Ų

Interaction summary

HBD 2 HBA 2 HY 7 PI 2 CLASH 2

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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap10Native recall0.48
Jaccard0.38RMSD-
HB strict0Strict recall0.00
HB same residue+role1HB role recall0.17
HB same residue1HB residue recall0.17

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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
451 -1.5078063148624512 -1.89844 -28.5321 6 11 0 0.00 0.00 - no Open
482 0.9816984890533861 -1.65262 -24.0361 8 15 10 0.48 0.17 - no Current
482 1.1445978680261857 -1.41808 -21.6735 6 9 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 -24.036kcal/mol
Ligand efficiency (LE) -1.5023kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.435
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 16HA

Physicochemical properties
Molecular weight 234.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.07
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 29.21kcal/mol
Minimised FF energy 16.86kcal/mol

SASA & burial

✓ computed
SASA (unbound) 427.8Ų
Total solvent-accessible surface area of free ligand
BSA total 399.7Ų
Buried surface area upon binding
BSA apolar 277.9Ų
Hydrophobic contacts buried
BSA polar 121.9Ų
Polar contacts buried
Fraction buried 93.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3049.7Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1683.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)