FAIRMol

Z44831560

ID 2970

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

SMILES: C/C(=N/N=C(\O)c1cccc(N/N=C(\C)c2ccco2)c1)c1ccco1

Formula: C19H18N4O3 | MW: 350.37800000000004

LogP: 4.437500000000003 | TPSA: 95.62

HBA/HBD: 6/2 | RotB: 6

InChIKey: QWLYOMAXILCPFL-NAWSQEDCSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Imine ×3

Ring system

Benzene Furan ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.220200-
DOCK_BASE_INTER_RANK-0.962549-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK0.250949-
DOCK_FINAL_RANK3.429012-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.624183-
DOCK_MAX_CLASH_OVERLAP0.619659-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.212873-
DOCK_PRE_RANK3.391422-
DOCK_PRIMARY_POSE_ID5312-
DOCK_PRIMARY_POSE_ID7364-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDC(=NN=Cc1ccco1)c1cccc(NN=Cc2ccco2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccco1)c1cccc(NN=Cc2ccco2)c1-
DOCK_SCORE-33.614500-
DOCK_SCORE-18.350100-
DOCK_SCORE_INTER-31.725200-
DOCK_SCORE_INTER-25.026300-
DOCK_SCORE_INTER_KCAL-7.577437-
DOCK_SCORE_INTER_KCAL-5.977432-
DOCK_SCORE_INTER_NORM-1.220200-
DOCK_SCORE_INTER_NORM-0.962549-
DOCK_SCORE_INTRA-1.889310-
DOCK_SCORE_INTRA6.676220-
DOCK_SCORE_INTRA_KCAL-0.451254-
DOCK_SCORE_INTRA_KCAL1.594588-
DOCK_SCORE_INTRA_NORM-0.072666-
DOCK_SCORE_INTRA_NORM0.256778-
DOCK_SCORE_KCAL-8.028689-
DOCK_SCORE_KCAL-4.382848-
DOCK_SCORE_NORM-1.292860-
DOCK_SCORE_NORM-0.705771-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H18N4O3-
DOCK_SOURCE_FORMULAC19H18N4O3-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP4.437500-
DOCK_SOURCE_LOGP3.862700-
DOCK_SOURCE_MW350.378000-
DOCK_SOURCE_MW350.378000-
DOCK_SOURCE_NAMEZ44831560-
DOCK_SOURCE_NAMEZ44831560-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA95.620000-
DOCK_SOURCE_TPSA92.130000-
DOCK_STRAIN_DELTA28.497496-
DOCK_STRAIN_DELTA28.219452-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT11-
EXACT_MASS350.13789043599996Da
FORMULAC19H18N4O3-
HBA6-
HBD2-
LOGP4.437500000000003-
MOL_WEIGHT350.37800000000004g/mol
QED_SCORE0.39019819145411955-
ROTATABLE_BONDS6-
TPSA95.62A^2

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
T08 T08 selection_import_t08 1
native pose available
 0.25094889562233585 -33.6145 12 0.63 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.4290119733747364 -18.3501 15 0.83 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
571 0.25094889562233585 -1.2202 -33.6145 9 14 12 0.63 0.33 0.60 0.60 - no geometry warning; 9 clashes; 2 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 28.5 Open pose
T11 — T11 1 poses · report selection_import_t11
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
590 3.4290119733747364 -0.962549 -18.3501 3 16 15 0.83 0.60 0.60 0.75 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 28.2 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

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

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ADMET Profile

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

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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.
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