FAIRMol

Z49620451

ID 1509

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: O=C(/C(=N\N=C/c1ccc(O)c(O)c1O)c1ccccc1)c1ccccc1

Formula: C21H16N2O4 | MW: 360.3690000000001

LogP: 3.509500000000002 | TPSA: 102.48

HBA/HBD: 6/3 | RotB: 5

InChIKey: NXJQCFINFCCCIW-ZTRHBWBISA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Carbonyl Ketone Phenol ×3 Imine ×2

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.140510-
DOCK_BASE_INTER_RANK-1.017110-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK6.368430-
DOCK_FINAL_RANK7.682395-
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:CYS1681-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.704818-
DOCK_MAX_CLASH_OVERLAP0.629018-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.486228-
DOCK_PRE_RANK5.604621-
DOCK_PRIMARY_POSE_ID11788-
DOCK_PRIMARY_POSE_ID45976-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-32.253800-
DOCK_SCORE-31.295400-
DOCK_SCORE_INTER-30.793700-
DOCK_SCORE_INTER-27.462100-
DOCK_SCORE_INTER_KCAL-7.354952-
DOCK_SCORE_INTER_KCAL-6.559213-
DOCK_SCORE_INTER_NORM-1.140510-
DOCK_SCORE_INTER_NORM-1.017110-
DOCK_SCORE_INTRA-1.460080-
DOCK_SCORE_INTRA-3.833340-
DOCK_SCORE_INTRA_KCAL-0.348734-
DOCK_SCORE_INTRA_KCAL-0.915578-
DOCK_SCORE_INTRA_NORM-0.054077-
DOCK_SCORE_INTRA_NORM-0.141976-
DOCK_SCORE_KCAL-7.703691-
DOCK_SCORE_KCAL-7.474781-
DOCK_SCORE_NORM-1.194580-
DOCK_SCORE_NORM-1.159090-
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_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_STRAIN_DELTA43.370034-
DOCK_STRAIN_DELTA46.629576-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT19-
EXACT_MASS360.11100699199994Da
FORMULAC21H16N2O4-
HBA6-
HBD3-
LOGP3.509500000000002-
MOL_WEIGHT360.3690000000001g/mol
QED_SCORE0.2803276528554495-
ROTATABLE_BONDS5-
TPSA102.48A^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
T07 T07 dockmulti_91311c650f2e_T07 16
native pose available
 6.368429692861138 -32.2538 14 0.74 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 16
native pose available
 7.682395223398659 -31.2954 8 0.30 - Best pose
T07 — T07 16 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
1350 6.368429692861138 -1.14051 -32.2538 10 15 14 0.74 0.83 0.80 0.80 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 43.4 Open pose
1342 6.37464339184996 -1.2076 -33.6607 9 16 14 0.74 0.83 0.80 0.80 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 44.5 Open pose
1351 6.868541609444626 -1.36088 -39.2253 10 16 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 25.0 Open pose
1346 8.422554756715886 -1.16049 -29.8111 9 17 15 0.79 0.83 0.80 0.80 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 28.5 Open pose
1340 9.129780181242895 -1.20545 -31.4084 8 17 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.4 Open pose
1353 9.795331183638245 -1.04355 -28.2372 10 17 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 36.7 Open pose
1354 9.93173632573481 -1.21887 -31.2593 8 17 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 47.4 Open pose
1355 10.077327041637302 -1.37189 -41.258 11 16 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 20 clashes; 2 protein clashes; high strain Δ 37.0 Open pose
1345 10.437623286391318 -1.23532 -33.0789 12 19 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 41.5 Open pose
1343 10.81940935606428 -1.40602 -42.0237 11 15 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 41.2 Open pose
1349 11.099150418037073 -1.23486 -29.2714 13 17 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 41.6 Open pose
1347 11.787185805666386 -1.15474 -35.8338 10 16 16 0.84 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 31.7 Open pose
1348 59.61112319919978 -1.15288 -32.6853 8 17 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1341 60.164811830584526 -1.17742 -33.8833 10 17 12 0.63 0.83 0.80 0.80 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1352 62.663945433853726 -1.13045 -23.9483 5 17 13 0.68 0.00 0.00 0.20 - yes excluded; geometry warning; 15 clashes; 4 protein clashes Open pose
1344 80.16353719934 -0.9167 -133.266 13 16 15 0.79 0.83 0.80 0.80 - yes excluded; hard geometry fail; 15 severe clashes; 4 protein clashes; very favorable intra outlier Open pose
T19 — T19 16 poses · report dockmulti_91311c650f2e_T19
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
1243 7.682395223398659 -1.01711 -31.2954 5 16 8 0.30 0.08 0.40 0.25 - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 46.6 Open pose
1241 6.2050469711850536 -1.06201 -33.6266 6 18 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.6 Open pose
1238 7.865627785166034 -1.03442 -33.5541 2 20 9 0.33 0.08 0.20 0.25 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 20.1 Open pose
1239 8.243476814029648 -1.15289 -27.3125 6 17 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 47.5 Open pose
1237 9.626482630642181 -1.18181 -33.9235 8 18 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 38.9 Open pose
1230 10.072067892203235 -1.15156 -30.1296 5 19 8 0.30 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 39.4 Open pose
1232 10.470276764827098 -1.177 -34.9719 7 21 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 40.0 Open pose
1229 10.602310011648374 -1.10454 -29.8669 7 18 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 27.4 Open pose
1242 10.853026622214346 -1.12393 -27.2198 5 18 7 0.26 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 52.6 Open pose
1235 11.354116909170855 -1.10896 -32.0991 8 22 10 0.37 0.17 0.40 0.25 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 47.1 Open pose
1234 12.409298722333222 -1.1196 -33.1721 13 17 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 25.6 Open pose
1236 14.185381666724265 -1.22874 -39.0889 6 20 7 0.26 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes; high strain Δ 30.1 Open pose
1240 58.41397290988954 -1.20729 -32.1969 10 19 7 0.26 0.17 0.60 0.50 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
1231 60.04677310843543 -1.05497 -30.7014 9 24 10 0.37 0.17 0.40 0.25 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
1244 60.35387765645741 -1.11168 -36.8206 8 18 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
1233 74.3506118216329 -0.782983 -136.922 4 13 7 0.26 0.08 0.40 0.50 - yes excluded; hard geometry fail; 16 severe clashes; 2 protein clashes; very favorable intra outlier 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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