FAIRMol

Z49620424

ID 277

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: O=C(/C(=N/N=C/c1ccc(O)c(O)c1)c1ccccc1)c1ccccc1

Formula: C21H16N2O3 | MW: 344.37000000000006

LogP: 3.8039000000000027 | TPSA: 82.25

HBA/HBD: 5/2 | RotB: 5

InChIKey: PTPHBFWUIVDPAV-DAEAJKMYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×2 Imine ×2

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.823275-
DOCK_BASE_INTER_RANK-0.875622-
DOCK_BASE_INTER_RANK-0.669275-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK5.308998-
DOCK_FINAL_RANK3.568037-
DOCK_FINAL_RANK6.128192-
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:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.654816-
DOCK_MAX_CLASH_OVERLAP0.641237-
DOCK_MAX_CLASH_OVERLAP0.641220-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.341526-
DOCK_PRE_RANK2.518898-
DOCK_PRE_RANK5.059859-
DOCK_PRIMARY_POSE_ID2965-
DOCK_PRIMARY_POSE_ID6213-
DOCK_PRIMARY_POSE_ID22493-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PRO223;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-13.267200-
DOCK_SCORE-17.928100-
DOCK_SCORE-12.364800-
DOCK_SCORE_INTER-21.405200-
DOCK_SCORE_INTER-22.766200-
DOCK_SCORE_INTER-17.401100-
DOCK_SCORE_INTER_KCAL-5.112546-
DOCK_SCORE_INTER_KCAL-5.437616-
DOCK_SCORE_INTER_KCAL-4.156183-
DOCK_SCORE_INTER_NORM-0.823275-
DOCK_SCORE_INTER_NORM-0.875622-
DOCK_SCORE_INTER_NORM-0.669275-
DOCK_SCORE_INTRA8.138000-
DOCK_SCORE_INTRA4.838080-
DOCK_SCORE_INTRA5.036360-
DOCK_SCORE_INTRA_KCAL1.943729-
DOCK_SCORE_INTRA_KCAL1.155556-
DOCK_SCORE_INTRA_KCAL1.202914-
DOCK_SCORE_INTRA_NORM0.313000-
DOCK_SCORE_INTRA_NORM0.186080-
DOCK_SCORE_INTRA_NORM0.193706-
DOCK_SCORE_KCAL-3.168818-
DOCK_SCORE_KCAL-4.282055-
DOCK_SCORE_KCAL-2.953283-
DOCK_SCORE_NORM-0.510275-
DOCK_SCORE_NORM-0.689541-
DOCK_SCORE_NORM-0.475568-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_FORMULAC21H16N2O3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_LOGP3.803900-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_MW344.370000-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_NAMEZ49620424-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA82.250000-
DOCK_SOURCE_TPSA82.250000-
DOCK_SOURCE_TPSA82.250000-
DOCK_STRAIN_DELTA44.791195-
DOCK_STRAIN_DELTA29.485646-
DOCK_STRAIN_DELTA29.805558-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT11-
EXACT_MASS344.11609237199997Da
FORMULAC21H16N2O3-
HBA5-
HBD2-
LOGP3.8039000000000027-
MOL_WEIGHT344.37000000000006g/mol
QED_SCORE0.31954067071335684-
ROTATABLE_BONDS5-
TPSA82.25A^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
T03 T03 dockmulti_91311c650f2e_T03 12
native pose available
 3.5680366603155624 -17.9281 13 0.65 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 5.308998017938502 -13.2672 14 0.67 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 12
native pose available
 6.128192467707609 -12.3648 13 0.72 - Best pose
T03 — T03 12 poses · report dockmulti_91311c650f2e_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
2895 3.5680366603155624 -0.875622 -17.9281 2 16 13 0.65 0.29 0.20 0.20 - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 29.5 Open pose
2899 4.248941167689489 -0.859109 -17.5979 2 16 13 0.65 0.29 0.20 0.20 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 29.5 Open pose
2897 5.4955598640357195 -0.961178 -32.5747 4 16 12 0.60 0.43 0.60 0.60 - no geometry warning; 18 clashes; 8 protein contact clashes; moderate strain Δ 18.2 Open pose
2893 6.4666777375179905 -1.05125 -32.6316 5 18 14 0.70 0.43 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 8 protein contact clashes; high strain Δ 24.5 Open pose
2901 6.8441236080302135 -0.946837 -29.7856 4 16 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 13.4 Open pose
2891 6.899870697519042 -0.969732 -18.8968 3 16 12 0.60 0.29 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.8 Open pose
2900 8.725908158089055 -0.844865 -19.9325 4 7 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 41.7 Open pose
2892 10.842537185624233 -1.02671 -24.4977 5 10 7 0.35 0.29 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 40.3 Open pose
2894 11.600767925025217 -0.855338 -26.0604 3 15 12 0.60 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 22.5 Open pose
2898 58.58646118643031 -0.848977 -17.4653 3 11 9 0.45 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
2896 61.4266105010899 -1.03491 -31.8934 8 11 7 0.35 0.29 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 4 protein clashes Open pose
2890 62.56409004457617 -0.939617 -27.9805 4 14 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 5 protein clashes Open pose
T02 — T02 12 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
2965 5.308998017938502 -0.823275 -13.2672 4 14 14 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 44.8 Open pose
2972 6.194229119201112 -0.759884 -24.8264 4 16 16 0.76 0.40 0.40 0.40 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 25.6 Open pose
2969 5.4826108951854104 -0.799545 -15.008 1 19 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.3 Open pose
2975 5.793326680599963 -0.867062 -27.5297 5 16 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 16.1 Open pose
2966 6.279142669862784 -0.920731 -17.9824 4 15 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.2 Open pose
2973 7.556308040680262 -0.807806 -13.1415 4 18 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 37.1 Open pose
2964 7.886850331576594 -0.854572 -16.2031 4 18 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 25.2 Open pose
2970 8.536235146237935 -0.896245 -18.7475 5 19 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 34.0 Open pose
2971 8.82514382914119 -0.914161 -29.0172 5 16 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 20.8 Open pose
2967 58.26173349716666 -0.983468 -27.7945 5 17 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2968 60.1173914487811 -0.739205 -22.7182 4 17 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
2974 60.53293236544626 -0.803751 -23.9808 5 15 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
T11 — T11 12 poses · report dockmulti_91311c650f2e_T11
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
1977 6.128192467707609 -0.669275 -12.3648 5 13 13 0.72 0.20 0.40 0.75 - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 29.8 Open pose
1983 5.48304453668463 -0.748913 -23.2812 3 11 11 0.61 0.40 0.40 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 12.3 Open pose
1975 7.352614391475464 -0.783317 -24.7821 3 13 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 13.5 Open pose
1979 7.585627526526178 -0.875149 -29.1481 3 12 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 14.6 Open pose
1981 7.701763351511589 -0.795936 -15.9514 4 18 10 0.56 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 40.8 Open pose
1978 8.644023613410653 -0.790913 -22.6078 3 12 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 16.6 Open pose
1982 9.556985410314299 -0.708518 -26.3645 2 11 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 26.4 Open pose
1973 9.746988212221206 -1.00647 -17.7989 7 18 10 0.56 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 41.7 Open pose
1972 10.613239270658962 -0.873823 -24.9601 7 17 12 0.67 0.60 0.60 0.75 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 32.9 Open pose
1976 59.49070500352732 -0.653322 -21.0698 2 12 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
1974 61.18086007502781 -0.864941 -27.6485 6 12 12 0.67 0.60 0.60 0.50 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose
1980 61.8958568934499 -0.746372 -20.1676 4 12 12 0.67 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 5 protein clashes 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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⚗ AI Structural Analysis

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