FAIRMol

Z30879796

ID 798

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1

Formula: C26H22BrN3O2 | MW: 488.38500000000016

LogP: 5.332300000000005 | TPSA: 56.67

HBA/HBD: 4/1 | RotB: 3

InChIKey: RBRLGTLGTUBHPM-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O H-bond donor Gatekeeper aromatic ×3 β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Phenol Tertiary amine ×2 Lactam Bromine

Ring system

Benzene ×3 Pyridine Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.810768-
DOCK_BASE_INTER_RANK-0.880427-
DOCK_BASE_INTER_RANK-0.694543-
DOCK_BASE_INTER_RANK-0.715524-
DOCK_BASE_INTER_RANK-0.702435-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK1.462364-
DOCK_FINAL_RANK3.686695-
DOCK_FINAL_RANK5.395951-
DOCK_FINAL_RANK1.243030-
DOCK_FINAL_RANK3.299476-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.633929-
DOCK_MAX_CLASH_OVERLAP0.634258-
DOCK_MAX_CLASH_OVERLAP0.646314-
DOCK_MAX_CLASH_OVERLAP0.633892-
DOCK_MAX_CLASH_OVERLAP0.633955-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.439030-
DOCK_PRE_RANK3.665952-
DOCK_PRE_RANK5.379896-
DOCK_PRE_RANK1.221506-
DOCK_PRE_RANK3.270557-
DOCK_PRIMARY_POSE_ID1313-
DOCK_PRIMARY_POSE_ID3360-
DOCK_PRIMARY_POSE_ID9450-
DOCK_PRIMARY_POSE_ID10797-
DOCK_PRIMARY_POSE_ID11498-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LEU382;A:LYS51;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG331;A:ARG361;A:ASP330;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:MET333;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL366-
DOCK_SCAFFOLDO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2)CC1-
DOCK_SCORE-24.545100-
DOCK_SCORE-27.005400-
DOCK_SCORE-18.936100-
DOCK_SCORE-23.131300-
DOCK_SCORE-21.734700-
DOCK_SCORE_INTER-25.944600-
DOCK_SCORE_INTER-28.173700-
DOCK_SCORE_INTER-22.225400-
DOCK_SCORE_INTER-22.896800-
DOCK_SCORE_INTER-22.477900-
DOCK_SCORE_INTER_KCAL-6.196764-
DOCK_SCORE_INTER_KCAL-6.729176-
DOCK_SCORE_INTER_KCAL-5.308448-
DOCK_SCORE_INTER_KCAL-5.468809-
DOCK_SCORE_INTER_KCAL-5.368757-
DOCK_SCORE_INTER_NORM-0.810768-
DOCK_SCORE_INTER_NORM-0.880427-
DOCK_SCORE_INTER_NORM-0.694543-
DOCK_SCORE_INTER_NORM-0.715524-
DOCK_SCORE_INTER_NORM-0.702435-
DOCK_SCORE_INTRA1.399520-
DOCK_SCORE_INTRA1.168290-
DOCK_SCORE_INTRA3.289330-
DOCK_SCORE_INTRA-0.234506-
DOCK_SCORE_INTRA0.743254-
DOCK_SCORE_INTRA_KCAL0.334270-
DOCK_SCORE_INTRA_KCAL0.279041-
DOCK_SCORE_INTRA_KCAL0.785643-
DOCK_SCORE_INTRA_KCAL-0.056011-
DOCK_SCORE_INTRA_KCAL0.177523-
DOCK_SCORE_INTRA_NORM0.043735-
DOCK_SCORE_INTRA_NORM0.036509-
DOCK_SCORE_INTRA_NORM0.102791-
DOCK_SCORE_INTRA_NORM-0.007328-
DOCK_SCORE_INTRA_NORM0.023227-
DOCK_SCORE_KCAL-5.862499-
DOCK_SCORE_KCAL-6.450132-
DOCK_SCORE_KCAL-4.522812-
DOCK_SCORE_KCAL-5.524818-
DOCK_SCORE_KCAL-5.191246-
DOCK_SCORE_NORM-0.767033-
DOCK_SCORE_NORM-0.843918-
DOCK_SCORE_NORM-0.591752-
DOCK_SCORE_NORM-0.722852-
DOCK_SCORE_NORM-0.679208-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H22BrN3O2-
DOCK_SOURCE_FORMULAC26H22BrN3O2-
DOCK_SOURCE_FORMULAC26H22BrN3O2-
DOCK_SOURCE_FORMULAC26H22BrN3O2-
DOCK_SOURCE_FORMULAC26H22BrN3O2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP5.332300-
DOCK_SOURCE_LOGP5.332300-
DOCK_SOURCE_LOGP5.332300-
DOCK_SOURCE_LOGP5.332300-
DOCK_SOURCE_LOGP5.332300-
DOCK_SOURCE_MW488.385000-
DOCK_SOURCE_MW488.385000-
DOCK_SOURCE_MW488.385000-
DOCK_SOURCE_MW488.385000-
DOCK_SOURCE_MW488.385000-
DOCK_SOURCE_NAMEZ30879796-
DOCK_SOURCE_NAMEZ30879796-
DOCK_SOURCE_NAMEZ30879796-
DOCK_SOURCE_NAMEZ30879796-
DOCK_SOURCE_NAMEZ30879796-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA56.670000-
DOCK_SOURCE_TPSA56.670000-
DOCK_SOURCE_TPSA56.670000-
DOCK_SOURCE_TPSA56.670000-
DOCK_SOURCE_TPSA56.670000-
DOCK_STRAIN_DELTA18.735753-
DOCK_STRAIN_DELTA16.593125-
DOCK_STRAIN_DELTA12.124210-
DOCK_STRAIN_DELTA17.259583-
DOCK_STRAIN_DELTA22.822801-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT17-
EXACT_MASS487.08953904400005Da
FORMULAC26H22BrN3O2-
HBA4-
HBD1-
LOGP5.332300000000005-
MOL_WEIGHT488.38500000000016g/mol
QED_SCORE0.42364090162341456-
ROTATABLE_BONDS3-
TPSA56.67A^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
T16 T16 selection_import_t16 1
native pose available
 1.243029950327408 -23.1313 7 0.58 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.4623639465361715 -24.5451 14 0.67 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.2994755327115124 -21.7347 10 0.83 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.6866953484990788 -27.0054 12 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 5.395951478542988 -18.9361 9 0.60 - Best pose
T16 — T16 1 poses · report selection_import_t16
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
632 1.243029950327408 -0.715524 -23.1313 0 17 7 0.58 - - - - no geometry warning; 17 clashes; 1 protein contact clash Open pose
T02 — T02 1 poses · report selection_import_t02
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
635 1.4623639465361715 -0.810768 -24.5451 5 18 14 0.67 0.40 0.40 0.40 - no geometry warning; 17 clashes; 3 protein contact clashes; 1 severe cofactor-context clash Open pose
T17 — T17 1 poses · report selection_import_t17
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
655 3.2994755327115124 -0.702435 -21.7347 3 18 10 0.83 0.00 0.00 0.00 - no geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 22.8 Open pose
T05 — T05 1 poses · report selection_import_t05
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
650 3.6866953484990788 -0.880427 -27.0054 2 15 12 0.71 0.00 0.00 0.20 - no geometry warning; 18 clashes; 2 protein clashes 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
642 5.395951478542988 -0.694543 -18.9361 3 16 9 0.60 0.00 0.20 0.20 - no geometry warning; 21 clashes; 2 protein clashes 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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