FAIRMol

TC491

ID 142

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Cc1cc(C)c2c(c1C)O[C@](C)(c1cn(CCc3cc(O)cc(O)c3)nn1)CN2Cc1ccc(O)cc1

Formula: C29H32N4O4 | MW: 500.5990000000003

LogP: 4.877260000000004 | TPSA: 103.87

HBA/HBD: 7/3 | RotB: 6

InChIKey: NGTIQTVYHHSVOE-LJAQVGFWSA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Phenol ×3 Tertiary amine Aryl ether Ether

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.728849-
DOCK_BASE_INTER_RANK-0.729960-
DOCK_BASE_INTER_RANK-0.482426-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.211875-
DOCK_FINAL_RANK6.902316-
DOCK_FINAL_RANK4.015298-
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:ALA101-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.647183-
DOCK_MAX_CLASH_OVERLAP0.647126-
DOCK_MAX_CLASH_OVERLAP0.647166-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.411733-
DOCK_PRE_RANK5.649434-
DOCK_PRE_RANK2.895998-
DOCK_PRIMARY_POSE_ID2004-
DOCK_PRIMARY_POSE_ID11119-
DOCK_PRIMARY_POSE_ID43321-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CN(Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCORE-25.983600-
DOCK_SCORE-25.780700-
DOCK_SCORE-17.299500-
DOCK_SCORE_INTER-26.967400-
DOCK_SCORE_INTER-27.008500-
DOCK_SCORE_INTER-17.849700-
DOCK_SCORE_INTER_KCAL-6.441056-
DOCK_SCORE_INTER_KCAL-6.450872-
DOCK_SCORE_INTER_KCAL-4.263329-
DOCK_SCORE_INTER_NORM-0.728849-
DOCK_SCORE_INTER_NORM-0.729960-
DOCK_SCORE_INTER_NORM-0.482426-
DOCK_SCORE_INTRA0.983817-
DOCK_SCORE_INTRA1.227850-
DOCK_SCORE_INTRA0.550206-
DOCK_SCORE_INTRA_KCAL0.234981-
DOCK_SCORE_INTRA_KCAL0.293267-
DOCK_SCORE_INTRA_KCAL0.131415-
DOCK_SCORE_INTRA_NORM0.026590-
DOCK_SCORE_INTRA_NORM0.033185-
DOCK_SCORE_INTRA_NORM0.014870-
DOCK_SCORE_KCAL-6.206079-
DOCK_SCORE_KCAL-6.157617-
DOCK_SCORE_KCAL-4.131916-
DOCK_SCORE_NORM-0.702259-
DOCK_SCORE_NORM-0.696775-
DOCK_SCORE_NORM-0.467555-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_FORMULAC29H32N4O4-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_LOGP4.877260-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_MW500.599000-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_NAMETC491-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_SOURCE_TPSA103.870000-
DOCK_STRAIN_DELTA25.335702-
DOCK_STRAIN_DELTA32.881375-
DOCK_STRAIN_DELTA30.655005-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT18-
EXACT_MASS500.242355504Da
FORMULAC29H32N4O4-
HBA7-
HBD3-
LOGP4.877260000000004-
MOL_WEIGHT500.5990000000003g/mol
QED_SCORE0.34673134117825793-
ROTATABLE_BONDS6-
TPSA103.87A^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
T18 T18 dockmulti_91311c650f2e_T18 2
native pose available
 4.015297965266339 -17.2995 7 0.54 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 4.211875009539142 -25.9836 17 0.81 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 2
native pose available
 6.902316007702444 -25.7807 13 0.68 - Best pose
T18 — T18 2 poses · report dockmulti_91311c650f2e_T18
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
1234 4.015297965266339 -0.482426 -17.2995 2 9 7 0.54 - - - - no geometry warning; 15 clashes; 1 protein contact clash; high strain Δ 30.7 Open pose
1233 8.102642035095958 -0.572857 -16.3154 4 17 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 27.4 Open pose
T02 — T02 2 poses · report dockmulti_91311c650f2e_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
2004 4.211875009539142 -0.728849 -25.9836 5 20 17 0.81 0.20 0.20 0.20 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 25.3 Open pose
2003 12.292700603818076 -0.670823 -21.4395 6 18 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 33.4 Open pose
T07 — T07 2 poses · report dockmulti_91311c650f2e_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
681 6.902316007702444 -0.72996 -25.7807 5 15 13 0.68 0.50 0.40 0.40 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 32.9 Open pose
680 9.325837916693072 -1.02914 -36.652 6 15 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 28.9 Open pose

Heterocycles & Functional Groups

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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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