FAIRMol

Z49597668

Pose ID 9670 Compound 1255 Pose 1091

DB Docking_panel_21Docking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
T06
Dihydrofolate reductase Trypanosoma brucei
Ligand Z49597668
PDB8RHT↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject No SASA yet
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA missing
Strain ΔE
41.2 kcal/mol
Protein clashes
5
Internal clashes
6
Native overlap
contact recall 0.62, Jaccard 0.57, H-bond role recall 0.00
Burial
94%
Reason: 6 internal clashes
5 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.714 kcal/mol/HA) ✓ Good fit quality (FQ -6.74) ✓ Good H-bonds (3 bonds) ✗ Extreme strain energy (41.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14) ✗ Excluded by docking heuristics ℹ SASA not computed
Score
-19.993
kcal/mol
LE
-0.714
kcal/mol/HA
Fit Quality
-6.74
FQ (Leeson)
HAC
28
heavy atoms
MW
415
Da
LogP
3.87
cLogP
Strain ΔE
41.2 kcal/mol
SASA buried
computing…

Interaction summary

HB 3 HY 24 PI 3 CLASH 6
Final rank11.071Score-19.993
Inter norm-0.757Intra norm0.043
Top1000noExcludedyes
Contacts15H-bonds3
Artifact reasonexcluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 41.2
Residues
ALA34 ARG100 ARG59 ASP54 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE58 PHE94 PRO91 TRP49 VAL33

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

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 overlap13Native recall0.62
Jaccard0.57RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
1532 3.932067929382038 -0.878124 -29.2423 2 21 1 0.05 0.00 - no Open
1530 4.193008042131931 -0.849596 -24.1773 3 20 1 0.05 0.00 - no Open
1129 4.929328034077283 -0.968529 -26.3477 2 14 0 0.00 0.00 - no Open
1123 5.003230670778581 -1.03317 -28.8028 3 17 0 0.00 0.00 - no Open
1533 5.495517280677142 -0.804662 -20.0098 3 17 1 0.05 0.00 - no Open
3222 6.537342022383261 -0.830924 -30.3003 7 13 0 0.00 0.00 - no Open
1127 6.709009201969063 -0.995902 -28.253 4 16 0 0.00 0.00 - no Open
1399 7.62006595412909 -0.96383 -31.6017 9 18 0 0.00 0.00 - no Open
1089 7.6984814651196185 -0.818645 -26.6835 2 18 14 0.67 0.00 - no Open
1090 7.497082335438109 -0.724689 -23.3311 2 17 15 0.71 0.00 - yes Open
1125 7.8030714914072625 -1.02904 -33.082 6 16 0 0.00 0.00 - yes Open
1529 8.182983638868611 -0.769449 -19.8324 6 12 1 0.05 0.00 - yes Open
3223 8.19092049036176 -0.698686 -22.1781 3 13 0 0.00 0.00 - yes Open
3221 9.548514152466478 -0.863483 -22.5455 5 13 0 0.00 0.00 - yes Open
1536 9.690789504027954 -0.8747 -28.2335 7 14 1 0.05 0.00 - yes Open
1535 9.770765721051635 -0.756297 -23.3441 6 12 1 0.05 0.00 - yes Open
1397 10.147541912645721 -0.990361 -24.2501 9 21 0 0.00 0.00 - yes Open
1403 11.003232429246697 -0.920543 -27.907 8 22 0 0.00 0.00 - yes Open
1091 11.071375581393362 -0.757091 -19.9934 3 15 13 0.62 0.00 - yes Current
1401 11.174887562347209 -0.884581 -24.5527 6 23 0 0.00 0.00 - yes Open
3224 11.212594506355108 -0.709155 -24.1587 7 12 0 0.00 0.00 - yes Open
1122 11.46340833119197 -1.27557 -33.6293 6 18 0 0.00 0.00 - yes Open
1128 11.488107004820021 -1.23343 -38.4147 8 18 0 0.00 0.00 - yes Open
1396 11.963498025998048 -0.924728 -23.7154 8 17 0 0.00 0.00 - yes Open
1088 11.978308355620037 -0.699765 -22.2108 2 18 16 0.76 0.00 - yes Open
1534 12.217372798123625 -0.919535 -26.0195 7 18 1 0.05 0.00 - yes Open
1400 12.259932483171232 -0.870616 -21.0829 6 21 0 0.00 0.00 - yes Open
1124 12.371108479274021 -1.16653 -31.6339 5 18 0 0.00 0.00 - yes Open
1402 13.01271359088762 -0.903003 -23.1355 7 18 0 0.00 0.00 - yes Open
1398 13.288316598777456 -0.953562 -27.4265 8 17 0 0.00 0.00 - yes Open
1126 14.408097668142403 -1.20945 -15.7096 9 19 0 0.00 0.00 - yes Open
1531 14.578053305973047 -0.871169 -27.0713 8 12 1 0.05 0.00 - yes Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -19.993kcal/mol
Ligand efficiency (LE) -0.7141kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.741
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 414.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.87
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.44kcal/mol
Minimised FF energy 50.23kcal/mol

SASA & burial

not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.