FAIRMol

ulfkktlib_1526

Pose ID 2872 Compound 1969 Pose 162

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
T05
L. major PTR1 L. major
Ligand ulfkktlib_1526
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
24.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.65, Jaccard 0.55, H-bond role recall 0.50
Burial
81%
Hydrophobic fit
93%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.844 kcal/mol/HA) ✓ Good fit quality (FQ -8.30) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ High strain energy (24.6 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (2) ✗ Many internal clashes (11)
Score
-27.018
kcal/mol
LE
-0.844
kcal/mol/HA
Fit Quality
-8.30
FQ (Leeson)
HAC
32
heavy atoms
MW
429
Da
LogP
5.57
cLogP
Final rank
0.6928
rank score
Inter norm
-0.916
normalised
Contacts
14
H-bonds 6
Strain ΔE
24.6 kcal/mol
SASA buried
81%
Lipo contact
93% BSA apolar/total
SASA unbound
733 Ų
Apolar buried
553 Ų

Interaction summary

HBD 1 HBA 1 HY 7 PI 5 CLASH 1

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.
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
Jaccard0.55RMSD-
HB strict3Strict recall0.43
HB same residue+role3HB role recall0.50
HB same residue3HB residue recall0.60

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
161 0.6479870482841298 -0.907762 -26.5905 7 14 11 0.65 0.50 - no Open
162 0.692832203689852 -0.916476 -27.018 6 14 11 0.65 0.50 - no Current
210 0.9095742123706104 -0.991835 -26.4882 7 14 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 -27.018kcal/mol
Ligand efficiency (LE) -0.8443kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.303
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 428.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.57
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 28.18kcal/mol
Minimised FF energy 3.55kcal/mol

SASA & burial

✓ computed
SASA (unbound) 732.8Ų
Total solvent-accessible surface area of free ligand
BSA total 596.7Ų
Buried surface area upon binding
BSA apolar 552.9Ų
Hydrophobic contacts buried
BSA polar 43.9Ų
Polar contacts buried
Fraction buried 81.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1848.7Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1019.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)