FAIRMol

Z18650921

Pose ID 1937 Compound 1056 Pose 582

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 Z18650921

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Strong hit SASA cached
Strong candidate with consistent geometry
Binding strong Geometry high Native strong SASA done
Strain ΔE
13.1 kcal/mol
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 0.75, Jaccard 0.68, H-bond role recall 0.20
Burial
94%
Hydrophobic fit
77%
Reason: no major geometry red flags detected
Molecular report
Full metrics ↗
Strong hit Multiple positive indicators. High-priority candidate for follow-up.
✓ Excellent LE (-0.951 kcal/mol/HA) ✓ Good fit quality (FQ -8.87) ✓ Good H-bonds (5 bonds) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Moderate strain (13.1 kcal/mol)
Score
-25.680
kcal/mol
LE
-0.951
kcal/mol/HA
Fit Quality
-8.87
FQ (Leeson)
HAC
27
heavy atoms
MW
383
Da
LogP
4.36
cLogP
Strain ΔE
13.1 kcal/mol
SASA buried
94%
Lipo contact
77% BSA apolar/total
SASA unbound
622 Ų
Apolar buried
452 Ų

Interaction summary

HB 5 HY 24 PI 4 CLASH 0

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
No clash · clashes detected for this pose.
Final rank0.528Score-25.680
Inter norm-1.027Intra norm0.076
Top1000noExcludedno
Contacts17H-bonds5
Artifact reason1 protein clash
Residues
ALA32 ARG97 ILE45 LEU94 LYS57 LYS95 MET53 NDP301 PHE56 PHE91 PRO93 THR83 TYR162 VAL156 VAL30 VAL31 VAL87

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 overlap15Native recall0.75
Jaccard0.68RMSD-
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
584 -0.373376338517867 -0.9049 -20.3052 1 11 0 0.00 0.00 - no Open
582 0.5279247018088151 -1.02661 -25.6797 5 17 15 0.75 0.20 - no Current
561 2.0852244091878505 -1.04059 -24.2271 5 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 -25.680kcal/mol
Ligand efficiency (LE) -0.9511kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.873
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 383.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.36
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 61.32kcal/mol
Minimised FF energy 48.19kcal/mol

SASA & burial

✓ computed
SASA (unbound) 621.9Ų
Total solvent-accessible surface area of free ligand
BSA total 583.9Ų
Buried surface area upon binding
BSA apolar 452.1Ų
Hydrophobic contacts buried
BSA polar 131.7Ų
Polar contacts buried
Fraction buried 93.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1491.9Ų
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 813.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)