FAIRMol

Z45956743

Pose ID 2538 Compound 1594 Pose 505

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
T04
L. major PTR1 L. major
Ligand Z45956743
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
16.4 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.53, Jaccard 0.53, H-bond role recall 0.20
Burial
87%
Hydrophobic fit
93%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.943 kcal/mol/HA) ✓ Good fit quality (FQ -8.04) ✓ Deep burial (87% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Moderate strain (16.4 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (2) ✗ Internal clashes (9)
Score
-19.807
kcal/mol
LE
-0.943
kcal/mol/HA
Fit Quality
-8.04
FQ (Leeson)
HAC
21
heavy atoms
MW
277
Da
LogP
4.12
cLogP
Final rank
0.0185
rank score
Inter norm
-1.374
normalised
Contacts
10
H-bonds 1
Strain ΔE
16.4 kcal/mol
SASA buried
87%
Lipo contact
93% BSA apolar/total
SASA unbound
527 Ų
Apolar buried
429 Ų

Interaction summary

HBA 1 HY 7 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
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
505 0.018505419237983618 -1.37385 -19.8073 1 10 10 0.53 0.20 - no Current
485 1.858293678176988 -1.08673 -17.2985 2 14 0 0.00 0.00 - no Open
518 2.01192342536868 -1.14244 -21.9695 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 -19.807kcal/mol
Ligand efficiency (LE) -0.9432kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.045
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 277.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.12
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 87.42kcal/mol
Minimised FF energy 70.97kcal/mol

SASA & burial

✓ computed
SASA (unbound) 526.8Ų
Total solvent-accessible surface area of free ligand
BSA total 459.5Ų
Buried surface area upon binding
BSA apolar 428.6Ų
Hydrophobic contacts buried
BSA polar 30.9Ų
Polar contacts buried
Fraction buried 87.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1638.9Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1030.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)