FAIRMol

Z266758736

ID 880

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Cc1ccc(O[C@@H](C)C(=O)/N=c2/[nH]nc(-c3ccccc3)[nH]2)cc1

Formula: C18H18N4O2 | MW: 322.368

LogP: 2.6080200000000007 | TPSA: 83.13000000000001

HBA/HBD: 3/2 | RotB: 4

InChIKey: RDZNLLGXAYYJJS-ZDUSSCGKSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Aryl ether Ether

Ring system

Benzene ×2 1,2,4-Triazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.955682-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK3.558195-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.612667-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.418237-
DOCK_PRIMARY_POSE_ID7895-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;A:VAL230;A:VAL237;D:ARG287-
DOCK_SCAFFOLDO=C(COc1ccccc1)N=c1[nH]nc(-c2ccccc2)[nH]1-
DOCK_SCORE-39.733900-
DOCK_SCORE_INTER-22.936400-
DOCK_SCORE_INTER_KCAL-5.478267-
DOCK_SCORE_INTER_NORM-0.955682-
DOCK_SCORE_INTRA-16.797500-
DOCK_SCORE_INTRA_KCAL-4.012016-
DOCK_SCORE_INTRA_NORM-0.699897-
DOCK_SCORE_KCAL-9.490283-
DOCK_SCORE_NORM-1.655580-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FORMULAC18H18N4O2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP2.608020-
DOCK_SOURCE_MW322.368000-
DOCK_SOURCE_NAMEZ266758736-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA83.130000-
DOCK_STRAIN_DELTA14.332630-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
EXACT_MASS322.142975816Da
FORMULAC18H18N4O2-
HBA3-
HBD2-
LOGP2.6080200000000007-
MOL_WEIGHT322.368g/mol
QED_SCORE0.774269070004052-
ROTATABLE_BONDS4-
TPSA83.13000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T04 T04 dockmulti_91311c650f2e_T04 8
native pose available
 3.5581947734547623 -39.7339 14 0.74 - Best pose
T04 — T04 8 poses · report dockmulti_91311c650f2e_T04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1308 3.5581947734547623 -0.955682 -39.7339 0 15 14 0.74 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein contact clashes; very favorable intra outlier; moderate strain Δ 14.3 Open pose
1309 3.8910946977320826 -0.621543 -11.3831 0 12 12 0.63 0.00 0.00 0.00 - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 29.1 Open pose
1304 3.8570512520581826 -0.920966 -17.8731 3 12 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1310 4.340372053343102 -0.887248 -17.065 3 12 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 13.9 Open pose
1306 4.926435324388029 -0.960189 -18.1461 2 12 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1303 5.085833785511492 -0.6022 -11.7926 0 11 11 0.58 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 18.0 Open pose
1305 8.176416929600043 -0.63778 -5.75832 0 12 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 27.1 Open pose
1307 11.393465178559207 -0.729131 -29.3745 1 14 14 0.74 0.17 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; very favorable intra outlier; high strain Δ 27.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.