FAIRMol

ulfkktlib_912

Pose ID 2132 Compound 1748 Pose 99

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
T04
L. major PTR1 L. major
Ligand ulfkktlib_912
PDB7PXX↗

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
17.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.53, Jaccard 0.53, H-bond role recall 0.20
Burial
88%
Hydrophobic fit
72%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.450
ADMET + ECO + DL
ADMETscore (GDS)
0.527
absorption · distr. · metab.
DLscore
0.416
drug-likeness
P(SAFE)
0.03
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 (-1.610 kcal/mol/HA) ✓ Good fit quality (FQ -12.59) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Moderate strain (17.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-27.368
kcal/mol
LE
-1.610
kcal/mol/HA
Fit Quality
-12.59
FQ (Leeson)
HAC
17
heavy atoms
MW
227
Da
LogP
1.50
cLogP
Final rank
1.0080
rank score
Inter norm
-1.707
normalised
Contacts
10
H-bonds 1
Strain ΔE
17.9 kcal/mol
SASA buried
88%
Lipo contact
72% BSA apolar/total
SASA unbound
418 Ų
Apolar buried
262 Ų

Interaction summary

HBA 1 HY 5 PI 4 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

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.
Name7PXXContacts19
PoseOpen native poseHB0
IFP residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap10Native recall0.53
Jaccard0.53RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

Protein summary

308 residues
Protein targetT04Atoms4210
Residues308Chains3
Residue summaryLEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

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:NDP302

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
174 0.09139262692714135 -1.52672 -24.7534 4 14 0 0.00 0.00 - no Open
99 1.0080287298410089 -1.70662 -27.3679 1 10 10 0.53 0.20 - no Current
139 1.7214798835780334 -1.64729 -26.7738 5 12 11 0.58 0.40 - 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 -27.368kcal/mol
Ligand efficiency (LE) -1.6099kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.589
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 227.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.50
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 82.18kcal/mol
Minimised FF energy 64.32kcal/mol

SASA & burial

✓ computed
SASA (unbound) 417.9Ų
Total solvent-accessible surface area of free ligand
BSA total 366.2Ų
Buried surface area upon binding
BSA apolar 262.4Ų
Hydrophobic contacts buried
BSA polar 103.8Ų
Polar contacts buried
Fraction buried 87.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1474.8Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1014.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)