FAIRMol

TC343

ID 956

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

SMILES: Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)CN2

Formula: C28H30N4O4 | MW: 486.57200000000023

LogP: 4.949560000000006 | TPSA: 112.66000000000001

HBA/HBD: 7/4 | RotB: 5

InChIKey: CYSRYHILHONRII-MUUNZHRXSA-N

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

Catechol Biphenyl H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base

Functional group

Secondary amine Phenol ×3 Aryl ether Ether

Ring system

Benzene ×3 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.705968-
DOCK_BASE_INTER_RANK-0.746465-
DOCK_BASE_INTER_RANK-0.935701-
DOCK_BASE_INTER_RANK-0.678087-
DOCK_BASE_INTER_RANK-0.904873-
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_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.592892-
DOCK_FINAL_RANK2.192000-
DOCK_FINAL_RANK1.210669-
DOCK_FINAL_RANK2.919593-
DOCK_FINAL_RANK5.688114-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
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_OVERLAP0.630666-
DOCK_MAX_CLASH_OVERLAP0.630655-
DOCK_MAX_CLASH_OVERLAP0.630647-
DOCK_MAX_CLASH_OVERLAP0.630677-
DOCK_MAX_CLASH_OVERLAP0.630760-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.562656-
DOCK_PRE_RANK2.170054-
DOCK_PRE_RANK1.184130-
DOCK_PRE_RANK2.888672-
DOCK_PRE_RANK5.648214-
DOCK_PRIMARY_POSE_ID954-
DOCK_PRIMARY_POSE_ID1626-
DOCK_PRIMARY_POSE_ID4291-
DOCK_PRIMARY_POSE_ID11098-
DOCK_PRIMARY_POSE_ID14445-
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_t03-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:TRP47-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO99;A:SER95;A:TRP221;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:CYS375;A:GLY195;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE285;A:ILE378;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA70;A:ASN126;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCORE-21.027000-
DOCK_SCORE-24.097600-
DOCK_SCORE-28.410000-
DOCK_SCORE-20.159000-
DOCK_SCORE-28.946000-
DOCK_SCORE_INTER-25.414800-
DOCK_SCORE_INTER-26.872700-
DOCK_SCORE_INTER-33.685200-
DOCK_SCORE_INTER-24.411100-
DOCK_SCORE_INTER-32.575400-
DOCK_SCORE_INTER_KCAL-6.070223-
DOCK_SCORE_INTER_KCAL-6.418437-
DOCK_SCORE_INTER_KCAL-8.045575-
DOCK_SCORE_INTER_KCAL-5.830494-
DOCK_SCORE_INTER_KCAL-7.780504-
DOCK_SCORE_INTER_NORM-0.705968-
DOCK_SCORE_INTER_NORM-0.746465-
DOCK_SCORE_INTER_NORM-0.935701-
DOCK_SCORE_INTER_NORM-0.678087-
DOCK_SCORE_INTER_NORM-0.904873-
DOCK_SCORE_INTRA4.387840-
DOCK_SCORE_INTRA2.775110-
DOCK_SCORE_INTRA5.275270-
DOCK_SCORE_INTRA4.177830-
DOCK_SCORE_INTRA3.629420-
DOCK_SCORE_INTRA_KCAL1.048018-
DOCK_SCORE_INTRA_KCAL0.662824-
DOCK_SCORE_INTRA_KCAL1.259977-
DOCK_SCORE_INTRA_KCAL0.997858-
DOCK_SCORE_INTRA_KCAL0.866872-
DOCK_SCORE_INTRA_NORM0.121884-
DOCK_SCORE_INTRA_NORM0.077086-
DOCK_SCORE_INTRA_NORM0.146535-
DOCK_SCORE_INTRA_NORM0.116051-
DOCK_SCORE_INTRA_NORM0.100817-
DOCK_SCORE_KCAL-5.022215-
DOCK_SCORE_KCAL-5.755615-
DOCK_SCORE_KCAL-6.785615-
DOCK_SCORE_KCAL-4.814897-
DOCK_SCORE_KCAL-6.913636-
DOCK_SCORE_NORM-0.584083-
DOCK_SCORE_NORM-0.669378-
DOCK_SCORE_NORM-0.789166-
DOCK_SCORE_NORM-0.559971-
DOCK_SCORE_NORM-0.804055-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.074329-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.002065-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_STRAIN_DELTA23.705063-
DOCK_STRAIN_DELTA17.611192-
DOCK_STRAIN_DELTA21.156149-
DOCK_STRAIN_DELTA24.153933-
DOCK_STRAIN_DELTA29.522713-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT17-
DOCK_TARGETT22-
EXACT_MASS486.22670544Da
FORMULAC28H30N4O4-
HBA7-
HBD4-
LOGP4.949560000000006-
MOL_WEIGHT486.57200000000023g/mol
QED_SCORE0.2953338514788662-
ROTATABLE_BONDS5-
TPSA112.66000000000001A^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
T07 T07 selection_import_t07 1
native pose available
 1.210668734486631 -28.41 11 0.58 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.191999564136022 -24.0976 8 0.40 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.592891886812236 -21.027 16 0.76 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.919592932455517 -20.159 8 0.67 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.688113683789827 -28.946 17 0.81 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
228 1.210668734486631 -0.935701 -28.41 9 13 11 0.58 0.33 0.40 0.40 - no geometry warning; 18 clashes; 1 protein contact clash; 4 cofactor-context clashes; moderate strain Δ 21.2 Open pose
T03 — T03 1 poses · report selection_import_t03
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
271 2.191999564136022 -0.746465 -24.0976 6 12 8 0.40 0.29 0.20 0.20 - no geometry warning; 16 clashes; 7 protein contact clashes 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
276 2.592891886812236 -0.705968 -21.027 3 18 16 0.76 0.40 0.40 0.40 - no geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 23.7 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
255 2.919592932455517 -0.678087 -20.159 8 22 8 0.67 0.00 0.00 0.00 - no geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 24.2 Open pose
T22 — T22 1 poses · report selection_import_t22
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
207 5.688113683789827 -0.904873 -28.946 16 25 17 0.81 0.27 0.27 0.27 - no geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 29.5 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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