FAIRMol

Z56842317

ID 3315

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: COc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1

Formula: C22H20N3O2+ | MW: 358.4210000000001

LogP: 3.964600000000003 | TPSA: 68.52000000000001

HBA/HBD: 4/2 | RotB: 5

InChIKey: QDQKNQUWCAUUJR-FQEVSTJZSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

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

Functional group

Secondary amine Phenol Aryl ether Ether

Ring system

Benzene ×2 Pyridine ×2 Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.946178-
DOCK_BASE_INTER_RANK-0.827665-
DOCK_BASE_INTER_RANK-0.962875-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK2.931671-
DOCK_FINAL_RANK3.607512-
DOCK_FINAL_RANK2.983789-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER441-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.643109-
DOCK_MAX_CLASH_OVERLAP0.641001-
DOCK_MAX_CLASH_OVERLAP0.640953-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.875460-
DOCK_PRE_RANK3.563079-
DOCK_PRE_RANK2.913752-
DOCK_PRIMARY_POSE_ID5839-
DOCK_PRIMARY_POSE_ID9219-
DOCK_PRIMARY_POSE_ID9992-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_RESIDUE_CONTACTSB:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:SER44;B:TRP47;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:TYR370;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(C(Nc2cccc[nH+]2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2cccc[nH+]2)c2ccc3cccnc3c2)cc1-
DOCK_SCAFFOLDc1ccc(C(Nc2cccc[nH+]2)c2ccc3cccnc3c2)cc1-
DOCK_SCORE-23.003400-
DOCK_SCORE-18.881900-
DOCK_SCORE-18.732100-
DOCK_SCORE_INTER-25.546800-
DOCK_SCORE_INTER-22.347000-
DOCK_SCORE_INTER-25.997600-
DOCK_SCORE_INTER_KCAL-6.101751-
DOCK_SCORE_INTER_KCAL-5.337492-
DOCK_SCORE_INTER_KCAL-6.209423-
DOCK_SCORE_INTER_NORM-0.946178-
DOCK_SCORE_INTER_NORM-0.827665-
DOCK_SCORE_INTER_NORM-0.962875-
DOCK_SCORE_INTRA2.543390-
DOCK_SCORE_INTRA3.465090-
DOCK_SCORE_INTRA7.265530-
DOCK_SCORE_INTRA_KCAL0.607479-
DOCK_SCORE_INTRA_KCAL0.827623-
DOCK_SCORE_INTRA_KCAL1.735343-
DOCK_SCORE_INTRA_NORM0.094200-
DOCK_SCORE_INTRA_NORM0.128337-
DOCK_SCORE_INTRA_NORM0.269094-
DOCK_SCORE_KCAL-5.494270-
DOCK_SCORE_KCAL-4.509866-
DOCK_SCORE_KCAL-4.474087-
DOCK_SCORE_NORM-0.851979-
DOCK_SCORE_NORM-0.699328-
DOCK_SCORE_NORM-0.693781-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H20N3O2+-
DOCK_SOURCE_FORMULAC22H20N3O2+-
DOCK_SOURCE_FORMULAC22H20N3O2+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.964600-
DOCK_SOURCE_LOGP3.964600-
DOCK_SOURCE_LOGP3.964600-
DOCK_SOURCE_MW358.421000-
DOCK_SOURCE_MW358.421000-
DOCK_SOURCE_MW358.421000-
DOCK_SOURCE_NAMEZ56842317-
DOCK_SOURCE_NAMEZ56842317-
DOCK_SOURCE_NAMEZ56842317-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA68.520000-
DOCK_SOURCE_TPSA68.520000-
DOCK_SOURCE_TPSA68.520000-
DOCK_STRAIN_DELTA37.733823-
DOCK_STRAIN_DELTA31.959395-
DOCK_STRAIN_DELTA43.843215-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT15-
EXACT_MASS358.15500330009Da
FORMULAC22H20N3O2+-
HBA4-
HBD2-
LOGP3.964600000000003-
MOL_WEIGHT358.4210000000001g/mol
QED_SCORE0.5664703499037586-
ROTATABLE_BONDS5-
TPSA68.52000000000001A^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
T09 T09 selection_import_t09 1
native pose available
 2.9316708829612503 -23.0034 5 0.24 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.983788791233104 -18.7321 9 0.69 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.6075115201178534 -18.8819 6 0.40 - Best pose
T09 — T09 1 poses · report selection_import_t09
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
421 2.9316708829612503 -0.946178 -23.0034 4 10 5 0.24 0.00 0.00 0.00 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 37.7 Open pose
T15 — T15 1 poses · report selection_import_t15
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
506 2.983788791233104 -0.962875 -18.7321 6 15 9 0.69 - - - - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 43.8 Open pose
T14 — T14 1 poses · report selection_import_t14
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
411 3.6075115201178534 -0.827665 -18.8819 5 11 6 0.40 0.00 0.00 0.20 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.0 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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