FAIRMol

Z44831334

ID 1804

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: O=C(N/N=C/c1ccc(O)cc1)c1cccc(N/N=C\c2ccc(O)cc2)c1

Formula: C21H18N4O3 | MW: 374.4000000000001

LogP: 3.3077000000000014 | TPSA: 106.31

HBA/HBD: 6/4 | RotB: 6

InChIKey: RCOAEHIFUXAUKG-BQGZOASHSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Imine ×2

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.760504-
DOCK_BASE_INTER_RANK-0.739137-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.842076-
DOCK_FINAL_RANK3.607571-
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:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:TYR941-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617631-
DOCK_MAX_CLASH_OVERLAP0.617626-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK2.604775-
DOCK_PRE_RANK3.430398-
DOCK_PRIMARY_POSE_ID17412-
DOCK_PRIMARY_POSE_ID52492-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG137;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)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCORE-15.498600-
DOCK_SCORE-21.330100-
DOCK_SCORE_INTER-21.294100-
DOCK_SCORE_INTER-20.695800-
DOCK_SCORE_INTER_KCAL-5.086011-
DOCK_SCORE_INTER_KCAL-4.943109-
DOCK_SCORE_INTER_NORM-0.760504-
DOCK_SCORE_INTER_NORM-0.739137-
DOCK_SCORE_INTRA5.795490-
DOCK_SCORE_INTRA-0.634284-
DOCK_SCORE_INTRA_KCAL1.384230-
DOCK_SCORE_INTRA_KCAL-0.151496-
DOCK_SCORE_INTRA_NORM0.206982-
DOCK_SCORE_INTRA_NORM-0.022653-
DOCK_SCORE_KCAL-3.701779-
DOCK_SCORE_KCAL-5.094609-
DOCK_SCORE_NORM-0.553522-
DOCK_SCORE_NORM-0.761790-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC21H18N4O3-
DOCK_SOURCE_FORMULAC21H18N4O3-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.307700-
DOCK_SOURCE_LOGP3.307700-
DOCK_SOURCE_MW374.400000-
DOCK_SOURCE_MW374.400000-
DOCK_SOURCE_NAMEZ44831334-
DOCK_SOURCE_NAMEZ44831334-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA106.310000-
DOCK_SOURCE_TPSA106.310000-
DOCK_STRAIN_DELTA15.955025-
DOCK_STRAIN_DELTA14.952883-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT21-
EXACT_MASS374.13789043599996Da
FORMULAC21H18N4O3-
HBA6-
HBD4-
LOGP3.3077000000000014-
MOL_WEIGHT374.4000000000001g/mol
QED_SCORE0.39221403434348134-
ROTATABLE_BONDS6-
TPSA106.31A^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
T09 T09 dockmulti_91311c650f2e_T09 20
native pose available
 2.8420760199224073 -15.4986 11 0.52 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 20
native pose available
 3.6075712296616254 -21.3301 12 0.86 - Best pose
T09 — T09 20 poses · report dockmulti_91311c650f2e_T09
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
2215 2.8420760199224073 -0.760504 -15.4986 2 16 11 0.52 0.00 0.00 0.00 - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 16.0 Open pose
2205 3.603989843561406 -0.831371 -18.2361 2 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 21.1 Open pose
2208 3.98430325943987 -0.841411 -17.9805 4 17 14 0.67 0.14 0.17 0.17 - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 19.1 Open pose
2224 4.686082704464804 -0.846425 -14.6678 3 16 11 0.52 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 31.5 Open pose
2220 4.806144689700116 -0.779738 -22.1421 3 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 22.0 Open pose
2211 6.1898841863931295 -0.86486 -25.258 6 13 9 0.43 0.14 0.17 0.17 - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 30.5 Open pose
2212 8.187928842844995 -0.951939 -21.2275 6 17 11 0.52 0.00 0.00 0.00 - no geometry warning; 11 clashes; 17 protein contact clashes; high strain Δ 40.8 Open pose
2218 6.343602544776314 -0.868589 -18.6763 5 18 15 0.71 0.14 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 27.6 Open pose
2219 6.396972241251673 -0.655197 -13.8978 2 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 15.6 Open pose
2216 6.432108640395076 -0.825703 -22.2556 6 12 8 0.38 0.00 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 21.8 Open pose
2221 6.517122372628776 -0.768944 -17.3752 4 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 19.2 Open pose
2222 6.577434435744938 -0.863971 -21.5972 7 12 9 0.43 0.29 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 15.9 Open pose
2209 6.892493014729566 -0.807251 -27.3295 6 16 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.1 Open pose
2213 7.2746673509601045 -0.814381 -22.3067 5 16 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 14.7 Open pose
2207 7.997439264082834 -0.781499 -20.2913 4 18 18 0.86 0.14 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 16.0 Open pose
2217 56.183306551074 -0.762018 -15.7967 6 12 8 0.38 0.14 0.33 0.33 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2223 57.10978319154888 -0.696682 -19.213 5 14 11 0.52 0.14 0.17 0.17 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
2206 57.766475771166185 -0.798855 -20.451 7 18 14 0.67 0.29 0.33 0.33 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
2214 58.449456242102244 -0.92822 -15.971 6 15 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2210 58.76435211557411 -0.890428 -26.9472 6 15 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
T21 — T21 20 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
2636 3.6075712296616254 -0.739137 -21.3301 8 15 12 0.86 0.42 0.44 0.50 - no geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 15.0 Open pose
2633 3.9750632131552592 -0.818478 -31.005 7 16 13 0.93 0.33 0.44 0.62 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 23.2 Open pose
2628 4.198220238758889 -0.795082 -20.006 6 15 12 0.86 0.25 0.33 0.38 - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 17.5 Open pose
2644 7.120688266616026 -0.858835 -21.1225 8 17 12 0.86 0.42 0.56 0.62 - no geometry warning; 17 clashes; 12 protein contact clashes; high strain Δ 26.8 Open pose
2640 5.42907528469023 -0.840491 -20.4774 8 15 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.7 Open pose
2635 5.800435586605617 -0.766157 -19.9326 8 15 13 0.93 0.25 0.33 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 18.5 Open pose
2637 5.853010117310216 -0.941937 -27.7933 8 17 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 22.3 Open pose
2643 5.857052525802942 -0.897318 -19.9553 7 14 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 26.1 Open pose
2627 6.453489557660034 -0.816588 -19.646 10 17 14 1.00 0.42 0.56 0.62 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.3 Open pose
2629 6.5040786942119055 -0.878409 -23.3572 10 19 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 27.0 Open pose
2641 7.833461397851984 -0.708611 -22.2094 5 12 10 0.71 0.17 0.11 0.12 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 23.2 Open pose
2631 7.8908536868683115 -0.892926 -26.2345 8 17 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 30.9 Open pose
2638 7.894607274645582 -0.936383 -20.0385 8 17 13 0.93 0.25 0.33 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 24.9 Open pose
2645 8.485063022732595 -0.950247 -23.3779 10 16 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 17.2 Open pose
2632 8.672486706075277 -0.886665 -27.2765 9 16 12 0.86 0.33 0.44 0.62 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.6 Open pose
2626 56.072855121196994 -0.910683 -19.4698 6 17 13 0.93 0.25 0.33 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2630 57.506486355672315 -0.884846 -27.4053 7 17 13 0.93 0.25 0.33 0.38 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
2634 57.51563631755987 -0.786883 -17.4125 9 17 12 0.86 0.42 0.44 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2642 59.234528554973814 -0.923668 -21.7039 7 17 13 0.93 0.25 0.33 0.50 - yes excluded; geometry warning; 15 clashes; 4 protein clashes Open pose
2639 60.87802070570886 -0.667861 -17.9069 7 14 11 0.79 0.25 0.33 0.38 - yes excluded; geometry warning; 14 clashes; 3 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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