FAIRMol

ulfkktlib_1991

Pose ID 2889 Compound 2121 Pose 179

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
T05
L. major PTR1 L. major
Ligand ulfkktlib_1991
PDB7PXX↗

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 high Native strong SASA done
Strain ΔE
22.1 kcal/mol
Protein clashes
0
Internal clashes
2
Native overlap
contact recall 0.65, Jaccard 0.52, H-bond role recall 0.33
Burial
87%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.632
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.535
ADMET + ECO + DL
ADMETscore (GDS)
0.571
absorption · distr. · metab.
DLscore
0.415
drug-likeness
P(SAFE)
0.72
GDS classification
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.896 kcal/mol/HA) ✓ Good fit quality (FQ -8.46) ✓ Good H-bonds (3 bonds) ✓ Deep burial (87% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ High strain energy (22.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-25.077
kcal/mol
LE
-0.896
kcal/mol/HA
Fit Quality
-8.46
FQ (Leeson)
HAC
28
heavy atoms
MW
401
Da
LogP
1.49
cLogP
Final rank
2.0053
rank score
Inter norm
-1.209
normalised
Contacts
15
H-bonds 6
Strain ΔE
22.1 kcal/mol
SASA buried
87%
Lipo contact
69% BSA apolar/total
SASA unbound
616 Ų
Apolar buried
372 Ų

Interaction summary

HBA 3 HY 5 PI 2 CLASH 2

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.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap11Native recall0.65
Jaccard0.52RMSD-
HB strict2Strict recall0.29
HB same residue+role2HB role recall0.33
HB same residue2HB residue recall0.40

Protein summary

274 residues
Protein targetT05Atoms4108
Residues274Chains2
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
179 2.005344572223787 -1.20908 -25.0771 6 15 11 0.65 0.33 - no Current
139 5.023199169213093 -0.987759 -28.9617 10 14 0 0.00 0.00 - no Open
331 5.135848167260801 -0.859092 -26.0059 5 15 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 -25.077kcal/mol
Ligand efficiency (LE) -0.8956kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.455
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 401.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.49
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 108.87kcal/mol
Minimised FF energy 86.75kcal/mol

SASA & burial

✓ computed
SASA (unbound) 615.7Ų
Total solvent-accessible surface area of free ligand
BSA total 536.7Ų
Buried surface area upon binding
BSA apolar 372.1Ų
Hydrophobic contacts buried
BSA polar 164.6Ų
Polar contacts buried
Fraction buried 87.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1575.1Ų
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 1036.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)