FAIRMol

Z49613286

ID 3275

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (30)
2D structure

SMILES: O=C(N/N=C\c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O

Formula: C16H14N4O6 | MW: 358.3100000000001

LogP: 0.10939999999999961 | TPSA: 163.84

HBA/HBD: 8/6 | RotB: 4

InChIKey: IDNCTMMAWXJSJE-ZZDPWUPLSA-N

Recognized patterns

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

Bio motif

Resorcinol ×2 Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×6 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Phenol ×4 Imine ×2

Ring system

Benzene ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.340110-
DOCK_BASE_INTER_RANK-1.038410-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.497251-
DOCK_FINAL_RANK4.399760-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:TYR941-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS3061-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.619716-
DOCK_MAX_CLASH_OVERLAP0.621181-
DOCK_POSE_COUNT15-
DOCK_POSE_COUNT15-
DOCK_PRE_RANK3.850233-
DOCK_PRE_RANK2.151288-
DOCK_PRIMARY_POSE_ID46699-
DOCK_PRIMARY_POSE_ID52697-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG287;C:ASP330;C:GLY196;C:GLY197;C:GLY286;C:LEU227;C:LEU332;C:LEU334;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCORE-28.145000-
DOCK_SCORE-20.928300-
DOCK_SCORE_INTER-34.842800-
DOCK_SCORE_INTER-26.998600-
DOCK_SCORE_INTER_KCAL-8.322063-
DOCK_SCORE_INTER_KCAL-6.448508-
DOCK_SCORE_INTER_NORM-1.340110-
DOCK_SCORE_INTER_NORM-1.038410-
DOCK_SCORE_INTRA6.697840-
DOCK_SCORE_INTRA6.070350-
DOCK_SCORE_INTRA_KCAL1.599752-
DOCK_SCORE_INTRA_KCAL1.449879-
DOCK_SCORE_INTRA_NORM0.257609-
DOCK_SCORE_INTRA_NORM0.233475-
DOCK_SCORE_KCAL-6.722321-
DOCK_SCORE_KCAL-4.998641-
DOCK_SCORE_NORM-1.082500-
DOCK_SCORE_NORM-0.804933-
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_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.109400-
DOCK_SOURCE_LOGP0.109400-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA163.840000-
DOCK_SOURCE_TPSA163.840000-
DOCK_STRAIN_DELTA39.450295-
DOCK_STRAIN_DELTA49.474539-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS358.09133416799995Da
FORMULAC16H14N4O6-
HBA8-
HBD6-
LOGP0.10939999999999961-
MOL_WEIGHT358.3100000000001g/mol
QED_SCORE0.2578914065718733-
ROTATABLE_BONDS4-
TPSA163.84A^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
T21 T21 dockmulti_91311c650f2e_T21 15
native pose available
 4.399760334041806 -20.9283 13 0.93 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 15
native pose available
 5.497250708243317 -28.145 11 0.41 - Best pose
T21 — T21 15 poses · report dockmulti_91311c650f2e_T21
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
2841 4.399760334041806 -1.03841 -20.9283 8 16 13 0.93 0.42 0.56 0.62 - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 49.5 Open pose
2842 4.844373207538 -0.946446 -20.1662 11 16 12 0.86 0.42 0.56 0.50 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 42.5 Open pose
2831 5.112232657541895 -0.962638 -29.2415 11 15 13 0.93 0.42 0.44 0.50 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 40.2 Open pose
2835 6.092362892015628 -0.849019 -19.7906 9 16 11 0.79 0.25 0.33 0.38 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 48.1 Open pose
2833 5.979406905003649 -0.969657 -30.8458 11 16 13 0.93 0.42 0.56 0.50 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 39.0 Open pose
2836 6.099673915477982 -1.0518 -24.2743 12 16 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 25.0 Open pose
2834 7.530633792522619 -0.958666 -28.0348 11 16 11 0.79 0.33 0.33 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.0 Open pose
2843 7.58919968860463 -0.875275 -17.9725 13 18 14 1.00 0.42 0.44 0.62 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 34.6 Open pose
2837 7.981046901413397 -0.939396 -22.0724 11 15 14 1.00 0.50 0.67 0.75 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 39.7 Open pose
2838 9.265483615218603 -1.01488 -31.8324 9 15 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 47.1 Open pose
2844 10.728454100356466 -0.925863 -31.8615 10 16 14 1.00 0.50 0.56 0.75 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 47.5 Open pose
2845 11.293543311479496 -0.986454 -32.8796 13 19 12 0.86 0.42 0.44 0.75 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 51.2 Open pose
2839 12.85255463637309 -0.952281 -28.8067 11 15 14 1.00 0.58 0.67 0.75 - yes excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 49.9 Open pose
2832 56.6337231624305 -1.05347 -34.1919 9 16 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
2840 58.308098301598946 -0.848482 -18.2374 9 14 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
T19 — T19 15 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
1966 5.497250708243317 -1.34011 -28.145 9 15 11 0.41 0.00 0.20 0.50 - no geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 39.5 Open pose
1970 5.865871043801601 -1.11885 -23.9729 9 22 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.4 Open pose
1967 7.937770580468709 -1.19201 -29.4349 10 18 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 24.1 Open pose
1965 8.131924834141268 -1.15344 -21.9774 13 23 7 0.26 0.17 0.40 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 45.9 Open pose
1963 8.629050472025552 -1.34547 -36.7928 10 16 11 0.41 0.00 0.20 0.50 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 39.0 Open pose
1973 9.037633160274144 -1.03883 -24.5192 11 20 9 0.33 0.25 0.40 0.25 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 25.4 Open pose
1969 9.22697163247868 -1.15738 -35.7707 12 19 8 0.30 0.25 0.40 0.25 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 50.7 Open pose
1975 9.229051004012936 -1.12084 -33.6685 13 18 8 0.30 0.17 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 44.4 Open pose
1962 9.30264958338512 -1.25138 -34.2248 8 14 10 0.37 0.08 0.20 0.50 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 45.4 Open pose
1972 10.252791962756461 -1.21665 -23.3871 13 15 9 0.33 0.08 0.20 0.50 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 42.0 Open pose
1964 12.847632812899002 -1.01016 -29.6885 14 12 11 0.41 0.08 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 5 protein clashes; high strain Δ 46.3 Open pose
1974 14.829528528768915 -1.20566 -41.4534 10 18 7 0.26 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 48.2 Open pose
1968 16.629675553091282 -1.35171 -41.9236 12 19 7 0.26 0.17 0.40 0.25 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes; high strain Δ 55.9 Open pose
1971 60.23181219620821 -1.26059 -27.1975 13 13 10 0.37 0.08 0.40 0.50 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
1961 64.52457735223892 -1.14953 -29.8179 9 20 8 0.30 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.