FAIRMol

Z49732247

ID 2028

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: Cc1nc2ccccc2c(=O)n1/N=C\c1ccc(O)c(O)c1O

Formula: C16H13N3O4 | MW: 311.2970000000001

LogP: 1.70392 | TPSA: 107.94000000000001

HBA/HBD: 6/3 | RotB: 2

InChIKey: SCOTVJNEFSXBSH-IUXPMGMMSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×3 Imine

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.755595-
DOCK_BASE_INTER_RANK-0.931924-
DOCK_BASE_INTER_RANK-1.263610-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT6.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK4.801894-
DOCK_FINAL_RANK2.558240-
DOCK_FINAL_RANK3.350091-
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:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:SER461-
DOCK_IFP::A:TYR3891-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616563-
DOCK_MAX_CLASH_OVERLAP0.617045-
DOCK_MAX_CLASH_OVERLAP0.617045-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.624170-
DOCK_PRE_RANK2.289842-
DOCK_PRE_RANK3.272661-
DOCK_PRIMARY_POSE_ID20428-
DOCK_PRIMARY_POSE_ID27943-
DOCK_PRIMARY_POSE_ID46864-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:HIS14;A:HIS141;A:SER46-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ASN112;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:TYR389-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:SER14;C:SER162;C:THR335;C:THR51-
DOCK_SCAFFOLDO=c1c2ccccc2ncn1N=Cc1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2ncn1N=Cc1ccccc1-
DOCK_SCAFFOLDO=c1c2ccccc2ncn1N=Cc1ccccc1-
DOCK_SCORE-18.745000-
DOCK_SCORE-19.444200-
DOCK_SCORE-31.313700-
DOCK_SCORE_INTER-17.378700-
DOCK_SCORE_INTER-21.434200-
DOCK_SCORE_INTER-29.063000-
DOCK_SCORE_INTER_KCAL-4.150833-
DOCK_SCORE_INTER_KCAL-5.119473-
DOCK_SCORE_INTER_KCAL-6.941581-
DOCK_SCORE_INTER_NORM-0.755595-
DOCK_SCORE_INTER_NORM-0.931924-
DOCK_SCORE_INTER_NORM-1.263610-
DOCK_SCORE_INTRA-1.366370-
DOCK_SCORE_INTRA1.990040-
DOCK_SCORE_INTRA-2.768870-
DOCK_SCORE_INTRA_KCAL-0.326352-
DOCK_SCORE_INTRA_KCAL0.475313-
DOCK_SCORE_INTRA_KCAL-0.661334-
DOCK_SCORE_INTRA_NORM-0.059407-
DOCK_SCORE_INTRA_NORM0.086524-
DOCK_SCORE_INTRA_NORM-0.120386-
DOCK_SCORE_KCAL-4.477168-
DOCK_SCORE_KCAL-4.644169-
DOCK_SCORE_KCAL-7.479152-
DOCK_SCORE_NORM-0.815002-
DOCK_SCORE_NORM-0.845400-
DOCK_SCORE_NORM-1.361470-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.518203-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.022531-
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_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC16H13N3O4-
DOCK_SOURCE_FORMULAC16H13N3O4-
DOCK_SOURCE_FORMULAC16H13N3O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP1.703920-
DOCK_SOURCE_LOGP1.703920-
DOCK_SOURCE_LOGP1.703920-
DOCK_SOURCE_MW311.297000-
DOCK_SOURCE_MW311.297000-
DOCK_SOURCE_MW311.297000-
DOCK_SOURCE_NAMEZ49732247-
DOCK_SOURCE_NAMEZ49732247-
DOCK_SOURCE_NAMEZ49732247-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA107.940000-
DOCK_SOURCE_TPSA107.940000-
DOCK_SOURCE_TPSA107.940000-
DOCK_STRAIN_DELTA14.962074-
DOCK_STRAIN_DELTA16.473301-
DOCK_STRAIN_DELTA13.290499-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT13-
DOCK_TARGETT19-
EXACT_MASS311.090605896Da
FORMULAC16H13N3O4-
HBA6-
HBD3-
LOGP1.70392-
MOL_WEIGHT311.2970000000001g/mol
QED_SCORE0.4929765312712863-
ROTATABLE_BONDS2-
TPSA107.94000000000001A^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
T13 T13 dockmulti_91311c650f2e_T13 8
native pose available
 2.5582396215047405 -19.4442 9 0.47 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 8
native pose available
 3.3500909879271155 -31.3137 7 0.26 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 4.801894368066783 -18.745 5 0.29 - Best pose
T13 — T13 8 poses · report dockmulti_91311c650f2e_T13
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
2494 2.5582396215047405 -0.931924 -19.4442 7 14 9 0.47 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 16.5 Open pose
2489 4.317854091732456 -1.22574 -25.6178 6 18 15 0.79 0.33 0.29 0.43 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 31.2 Open pose
2490 7.000237443658768 -1.00542 -25.4149 8 13 13 0.68 0.44 0.57 0.71 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 19.6 Open pose
2492 7.760626518140129 -0.949545 -24.1796 8 12 11 0.58 0.44 0.57 0.71 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 22.4 Open pose
2493 9.153896896196803 -1.02599 -21.8038 12 16 13 0.68 0.56 0.57 0.57 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 32.0 Open pose
2491 10.18841919495861 -1.16694 -23.0743 13 15 13 0.68 0.67 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 35.5 Open pose
2487 10.558774742673078 -1.2773 -27.7269 12 17 14 0.74 0.56 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 20.5 Open pose
2488 11.656258305698623 -1.09487 -25.8121 7 16 15 0.79 0.44 0.43 0.43 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; moderate strain Δ 19.0 Open pose
T19 — T19 8 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
2131 3.3500909879271155 -1.26361 -31.3137 11 15 7 0.26 0.08 0.20 0.25 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 13.3 Open pose
2127 3.450789308807371 -1.37194 -33.0595 10 16 7 0.26 0.08 0.20 0.25 - no geometry warning; 14 clashes; 6 protein contact clashes; moderate strain Δ 13.2 Open pose
2129 3.79862132008788 -1.10687 -27.4074 10 15 7 0.26 0.08 0.20 0.25 - no geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 16.3 Open pose
2133 4.263918140872896 -1.30626 -29.8803 10 16 7 0.26 0.08 0.20 0.25 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 25.8 Open pose
2128 7.677396800391303 -1.44534 -28.4543 7 18 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.1 Open pose
2126 8.737107733756439 -1.52382 -26.7145 10 17 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
2132 8.741610438820343 -1.46076 -26.721 9 18 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 26.8 Open pose
2130 9.768135939683326 -1.40066 -25.1442 8 16 7 0.26 0.17 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 23.3 Open pose
T10 — T10 8 poses · report dockmulti_91311c650f2e_T10
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
2622 4.801894368066783 -0.755595 -18.745 10 6 5 0.29 0.31 0.27 0.36 - no geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 15.0 Open pose
2627 7.228723845451232 -1.06665 -24.7818 13 14 13 0.76 0.54 0.55 0.55 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 17.8 Open pose
2628 7.749323051501671 -0.751957 -18.6197 9 5 4 0.24 0.15 0.18 0.27 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 26.0 Open pose
2626 7.964704120100794 -0.696659 -13.9958 9 9 6 0.35 0.31 0.45 0.45 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 15.3 Open pose
2623 8.219116212124502 -1.08553 -22.761 14 14 13 0.76 0.54 0.55 0.64 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 31.7 Open pose
2625 9.272227844688931 -1.11233 -23.8024 12 14 14 0.82 0.54 0.55 0.64 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 26.3 Open pose
2624 9.79400155185025 -0.678171 -17.2739 9 8 6 0.35 0.46 0.36 0.36 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 14.7 Open pose
2621 10.130550327031907 -1.14839 -23.4369 14 15 14 0.82 0.54 0.55 0.64 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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